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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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/MET-cda54fcd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MET-cda54fcd/inputs/seq.fa: 2 curr_seq: _CGAGGGAAUCAUCAUGAAAUU_ curr_seq: _UUUCAUGAUGAUUCCCUCGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGAGGGAAUCAUCAUGAAAUU chainId: B, chainSeq: UUUCAUGAUGAUUCCCUCGGU 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: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 638.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 638.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792442 (E_RNA) where: Base-Base interactions energy: -8.176 where: short stacking energy: -8.176 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: 745.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -345.351909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.351909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.175140 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.930 local terms energy: -119.905520 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 14.823 (S_DIST_RNA) chem. 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: -363.213989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.213989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.184912 (E_RNA) where: Base-Base interactions energy: -262.457 where: short stacking energy: -78.950 Base-Backbone interact. energy: -1.194 local terms energy: -104.534611 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 4.971 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -326.326794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.326794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924868 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -81.530 Base-Backbone interact. energy: -0.279 local terms energy: -102.259967 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -365.246945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.246945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.014986 (E_RNA) where: Base-Base interactions energy: -263.932 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.515 local terms energy: -111.164252 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -266.797714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.797714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.851149 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -63.329 Base-Backbone interact. energy: 2.277 local terms energy: -95.699755 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 15.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -299.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.212204 (E_RNA) where: Base-Base interactions energy: -216.366 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.744 local terms energy: -94.102320 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 11.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -336.938565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.938565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.707872 (E_RNA) where: Base-Base interactions energy: -242.265 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.453 local terms energy: -103.173829 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -362.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.444762 (E_RNA) where: Base-Base interactions energy: -254.410 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.918 local terms energy: -116.116213 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 9.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -328.868359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.416322 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.070 local terms energy: -105.550475 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -243.733899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.733899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.331614 (E_RNA) where: Base-Base interactions energy: -164.637 where: short stacking energy: -59.823 Base-Backbone interact. energy: -0.827 local terms energy: -97.867602 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 19.598 (S_DIST_RNA) chem. 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: -388.642542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.642542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.427002 (E_RNA) where: Base-Base interactions energy: -276.168 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.205 local terms energy: -118.053919 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -378.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.017343 (E_RNA) where: Base-Base interactions energy: -269.122 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.908 local terms energy: -117.814448 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -347.983708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.983708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292126 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.235 local terms energy: -117.679608 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -382.179471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.179471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551032 (E_RNA) where: Base-Base interactions energy: -266.958 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.306 local terms energy: -124.286328 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -358.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.770962 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.171 local terms energy: -120.958381 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -369.301403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.301403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.686341 (E_RNA) where: Base-Base interactions energy: -279.068 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.240 local terms energy: -97.378087 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -328.033046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.033046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.276762 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -84.429 Base-Backbone interact. energy: 0.733 local terms energy: -92.631894 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -1.885 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 8.244 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -371.136363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.136363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283107 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.123 local terms energy: -123.315723 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 5.147 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -371.470917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.015496 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.139 local terms energy: -110.020757 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -354.368368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.368368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.425711 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.161 local terms energy: -109.959179 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 13.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -397.922890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.922890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.185216 (E_RNA) where: Base-Base interactions energy: -280.528 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.388 local terms energy: -125.269658 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 8.262 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -393.341244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571716 (E_RNA) where: Base-Base interactions energy: -280.496 where: short stacking energy: -90.287 Base-Backbone interact. energy: 0.474 local terms energy: -116.549720 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -438.907505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.907505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.413816 (E_RNA) where: Base-Base interactions energy: -316.692 where: short stacking energy: -120.943 Base-Backbone interact. energy: -1.283 local terms energy: -123.439186 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -391.860862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.860862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821984 (E_RNA) where: Base-Base interactions energy: -281.724 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.456 local terms energy: -117.321565 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -380.422818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.422818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.672582 (E_RNA) where: Base-Base interactions energy: -273.853 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.184 local terms energy: -110.635550 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -377.864910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.864910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.229012 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -96.708 Base-Backbone interact. energy: -0.224 local terms energy: -117.697895 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -384.718536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717323 (E_RNA) where: Base-Base interactions energy: -275.682 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.304 local terms energy: -114.731342 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.777573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.777573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.051129 (E_RNA) where: Base-Base interactions energy: -254.969 where: short stacking energy: -102.367 Base-Backbone interact. energy: 2.597 local terms energy: -88.580944 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -8.687 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -381.049876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.907203 (E_RNA) where: Base-Base interactions energy: -275.478 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.707 local terms energy: -115.721868 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.228 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -392.090226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.728721 (E_RNA) where: Base-Base interactions energy: -290.948 where: short stacking energy: -104.691 Base-Backbone interact. energy: 1.747 local terms energy: -107.057199 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -397.989091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.989091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.823349 (E_RNA) where: Base-Base interactions energy: -286.370 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.259 local terms energy: -118.194551 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -439.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.377816 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.982 local terms energy: -121.207330 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -396.561485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.561485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.847712 (E_RNA) where: Base-Base interactions energy: -279.485 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.134 local terms energy: -122.559275 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -393.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.694739 (E_RNA) where: Base-Base interactions energy: -289.410 where: short stacking energy: -114.432 Base-Backbone interact. energy: 0.957 local terms energy: -115.241966 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -386.936198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.936198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715331 (E_RNA) where: Base-Base interactions energy: -271.536 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.441 local terms energy: -120.382191 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -407.696074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.712732 (E_RNA) where: Base-Base interactions energy: -286.673 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.251 local terms energy: -124.787740 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -29.518 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -371.207286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.910625 (E_RNA) where: Base-Base interactions energy: -268.451 where: short stacking energy: -106.732 Base-Backbone interact. energy: 3.830 local terms energy: -116.231990 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -391.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.687735 (E_RNA) where: Base-Base interactions energy: -299.094 where: short stacking energy: -115.328 Base-Backbone interact. energy: -1.235 local terms energy: -103.357870 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -335.466599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.466599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.532502 (E_RNA) where: Base-Base interactions energy: -240.483 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.769 local terms energy: -102.588115 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -405.395642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.395642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.765154 (E_RNA) where: Base-Base interactions energy: -282.877 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.258 local terms energy: -128.936022 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -456.195631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.195631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.287762 (E_RNA) where: Base-Base interactions energy: -321.237 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.093 local terms energy: -139.957115 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -385.579982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.579982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.836549 (E_RNA) where: Base-Base interactions energy: -282.955 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.383 local terms energy: -112.757631 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -412.785640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.785640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.843838 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.186 local terms energy: -104.533430 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -400.673069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.673069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.948722 (E_RNA) where: Base-Base interactions energy: -293.162 where: short stacking energy: -100.740 Base-Backbone interact. energy: -0.112 local terms energy: -114.313709 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.726830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.726830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.799581 (E_RNA) where: Base-Base interactions energy: -316.166 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.119 local terms energy: -117.515154 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -29.944 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -394.139712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.139712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.910524 (E_RNA) where: Base-Base interactions energy: -289.093 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.792 local terms energy: -107.272863 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -413.425020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.425020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.012213 (E_RNA) where: Base-Base interactions energy: -302.726 where: short stacking energy: -116.174 Base-Backbone interact. energy: 0.238 local terms energy: -119.250178 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -345.379774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.379774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.248255 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -90.539 Base-Backbone interact. energy: 0.495 local terms energy: -105.674197 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -412.359421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.359421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.938296 (E_RNA) where: Base-Base interactions energy: -309.391 where: short stacking energy: -108.939 Base-Backbone interact. energy: -0.197 local terms energy: -106.350507 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -351.931855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.931855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.082962 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.317 local terms energy: -105.112469 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -456.386989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.386989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.239724 (E_RNA) where: Base-Base interactions energy: -330.079 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.103 local terms energy: -129.057427 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -459.903223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.903223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.755860 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.299 local terms energy: -118.144965 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -380.109723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.109723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968390 (E_RNA) where: Base-Base interactions energy: -279.846 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.429 local terms energy: -114.693427 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 14.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -445.269975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.269975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.351289 (E_RNA) where: Base-Base interactions energy: -322.469 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.075 local terms energy: -130.875703 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 8.081 (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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -401.109496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.109496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.731805 (E_RNA) where: Base-Base interactions energy: -298.852 where: short stacking energy: -110.840 Base-Backbone interact. energy: -1.091 local terms energy: -109.067782 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -421.633398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.633398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.951469 (E_RNA) where: Base-Base interactions energy: -300.522 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.443 local terms energy: -136.986722 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 16.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -388.796796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.976766 (E_RNA) where: Base-Base interactions energy: -279.837 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.613 local terms energy: -115.114624 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -409.373854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.373854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.804928 (E_RNA) where: Base-Base interactions energy: -301.891 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.301 local terms energy: -114.758159 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 7.431 (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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -386.262433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.262433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.850890 (E_RNA) where: Base-Base interactions energy: -284.580 where: short stacking energy: -96.211 Base-Backbone interact. energy: 2.841 local terms energy: -113.112160 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 8.588 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -359.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.815905 (E_RNA) where: Base-Base interactions energy: -274.560 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.081 local terms energy: -98.175407 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 13.227 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -481.714300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.707473 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.170 local terms energy: -131.386654 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -462.569229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.569229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.601119 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.415 local terms energy: -130.564034 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -440.951234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.278445 (E_RNA) where: Base-Base interactions energy: -320.920 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.701 local terms energy: -126.322219 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -354.995113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.995113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.040819 (E_RNA) where: Base-Base interactions energy: -252.925 where: short stacking energy: -94.549 Base-Backbone interact. energy: -1.750 local terms energy: -116.365518 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -412.658905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.658905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.900341 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -108.689 Base-Backbone interact. energy: -1.298 local terms energy: -123.598943 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 4.241 (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: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -437.152252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.152252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.261865 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -125.773 Base-Backbone interact. energy: -0.545 local terms energy: -125.651852 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -424.708803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.708803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.594545 (E_RNA) where: Base-Base interactions energy: -306.744 where: short stacking energy: -124.394 Base-Backbone interact. energy: -0.569 local terms energy: -125.280746 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -382.597217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.597217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031585 (E_RNA) where: Base-Base interactions energy: -287.230 where: short stacking energy: -108.190 Base-Backbone interact. energy: 5.599 local terms energy: -109.579973 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -404.677015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.752309 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -99.137 Base-Backbone interact. energy: -1.487 local terms energy: -112.095083 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 6.075 (S_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: 8 Temperature: 1.350000 Total energy: -382.121111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.121111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.941975 (E_RNA) where: Base-Base interactions energy: -280.868 where: short stacking energy: -108.590 Base-Backbone interact. energy: -0.118 local terms energy: -110.955117 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -484.007745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.890568 (E_RNA) where: Base-Base interactions energy: -344.166 where: short stacking energy: -122.077 Base-Backbone interact. energy: -0.542 local terms energy: -141.181815 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -459.911591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.911591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.010392 (E_RNA) where: Base-Base interactions energy: -334.601 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.112 local terms energy: -128.298005 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -31.306 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: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -450.345971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.345971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.712609 (E_RNA) where: Base-Base interactions energy: -321.858 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.105 local terms energy: -134.957946 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -427.155879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.155879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.775751 (E_RNA) where: Base-Base interactions energy: -308.186 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.609 local terms energy: -130.665882 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -367.516291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.516291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.373239 (E_RNA) where: Base-Base interactions energy: -275.539 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.374 local terms energy: -100.460236 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -418.540734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.540734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.913145 (E_RNA) where: Base-Base interactions energy: -310.479 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.239 local terms energy: -117.563364 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.741541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.741541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.290451 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.092 local terms energy: -118.981233 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -417.563969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.563969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.902905 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -118.766 Base-Backbone interact. energy: 2.940 local terms energy: -119.224186 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -381.005070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.362709 (E_RNA) where: Base-Base interactions energy: -276.775 where: short stacking energy: -107.655 Base-Backbone interact. energy: 0.757 local terms energy: -116.477435 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -381.041404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.041404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.253880 (E_RNA) where: Base-Base interactions energy: -282.246 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.162 local terms energy: -108.845782 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -28.025 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -500.210636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.210636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248182 (E_RNA) where: Base-Base interactions energy: -362.320 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.761 local terms energy: -138.166670 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -475.026561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.026561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.092663 (E_RNA) where: Base-Base interactions energy: -334.407 where: short stacking energy: -117.500 Base-Backbone interact. energy: -1.052 local terms energy: -141.633609 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -457.731628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.731628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.062056 (E_RNA) where: Base-Base interactions energy: -333.566 where: short stacking energy: -134.100 Base-Backbone interact. energy: -0.126 local terms energy: -133.528233 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.500166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.500166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.452538 (E_RNA) where: Base-Base interactions energy: -312.717 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.550 local terms energy: -142.118321 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -435.129870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.129870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.004416 (E_RNA) where: Base-Base interactions energy: -317.836 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.301 local terms energy: -124.867758 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -356.695025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.695025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.737233 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.185 local terms energy: -113.174213 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 15.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -417.854755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.854755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.920748 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -118.360 Base-Backbone interact. energy: 0.395 local terms energy: -116.470558 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 10.066 (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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -391.130175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.130175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.521155 (E_RNA) where: Base-Base interactions energy: -292.948 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.449 local terms energy: -103.124745 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -377.114579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.114579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.188590 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -101.010 Base-Backbone interact. energy: 0.562 local terms energy: -122.449279 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -375.103888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.103888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.208102 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -101.703 Base-Backbone interact. energy: -1.264 local terms energy: -105.275142 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -504.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499467 (E_RNA) where: Base-Base interactions energy: -361.096 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.064 local terms energy: -143.339809 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -472.638855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.286560 (E_RNA) where: Base-Base interactions energy: -333.138 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.642 local terms energy: -144.506659 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -458.423500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.423500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.515645 (E_RNA) where: Base-Base interactions energy: -328.664 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.157 local terms energy: -132.695362 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -448.926638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.926638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.763686 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -125.950 Base-Backbone interact. energy: -1.395 local terms energy: -133.575488 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -436.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.061321 (E_RNA) where: Base-Base interactions energy: -310.005 where: short stacking energy: -131.462 Base-Backbone interact. energy: 1.300 local terms energy: -137.199251 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -421.405804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.405804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.427716 (E_RNA) where: Base-Base interactions energy: -295.844 where: short stacking energy: -113.273 Base-Backbone interact. energy: -1.360 local terms energy: -131.210255 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -364.296219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.296219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.755819 (E_RNA) where: Base-Base interactions energy: -254.269 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.712 local terms energy: -121.775360 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -392.811312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.811312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.909539 (E_RNA) where: Base-Base interactions energy: -300.792 where: short stacking energy: -104.976 Base-Backbone interact. energy: 1.388 local terms energy: -94.505335 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -386.388367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.388367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324049 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -107.817 Base-Backbone interact. energy: 0.242 local terms energy: -116.886539 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -358.949914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.949914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.899843 (E_RNA) where: Base-Base interactions energy: -258.268 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.842 local terms energy: -108.790195 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -477.172705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044875 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.827 local terms energy: -137.142128 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 13.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -498.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.251321 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.485 local terms energy: -136.740524 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -31.207 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -469.040526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.040526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.920893 (E_RNA) where: Base-Base interactions energy: -334.167 where: short stacking energy: -124.876 Base-Backbone interact. energy: 0.055 local terms energy: -140.808888 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -451.475481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.748247 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.234 local terms energy: -129.085293 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -427.899649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.899649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.182421 (E_RNA) where: Base-Base interactions energy: -314.060 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.395 local terms energy: -121.727496 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -433.110455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.110455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.628344 (E_RNA) where: Base-Base interactions energy: -305.238 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.452 local terms energy: -135.067441 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -397.126038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.126038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.835816 (E_RNA) where: Base-Base interactions energy: -279.474 where: short stacking energy: -84.066 Base-Backbone interact. energy: 0.428 local terms energy: -123.789952 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -396.377822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.881112 (E_RNA) where: Base-Base interactions energy: -289.202 where: short stacking energy: -108.192 Base-Backbone interact. energy: -0.353 local terms energy: -113.325544 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -368.549209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.700143 (E_RNA) where: Base-Base interactions energy: -286.009 where: short stacking energy: -101.105 Base-Backbone interact. energy: -1.254 local terms energy: -93.436584 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -8.518 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 12.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -404.642863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.576927 (E_RNA) where: Base-Base interactions energy: -302.056 where: short stacking energy: -108.208 Base-Backbone interact. energy: 1.352 local terms energy: -116.872528 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -508.505260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.505260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667008 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.300 local terms energy: -146.446859 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 4.162 (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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -487.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.048061 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -144.517 Base-Backbone interact. energy: 0.503 local terms energy: -126.201251 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -489.400043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.400043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.271559 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.099 local terms energy: -133.840593 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -443.526600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.526600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.231902 (E_RNA) where: Base-Base interactions energy: -319.264 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.222 local terms energy: -129.745773 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -427.689744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.689744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.920561 (E_RNA) where: Base-Base interactions energy: -306.308 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.182 local terms energy: -127.658224 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.650687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.650687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.360420 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -126.713 Base-Backbone interact. energy: 0.401 local terms energy: -135.613265 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -396.346372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.346372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.596391 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -95.279 Base-Backbone interact. energy: -0.073 local terms energy: -118.200813 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -396.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384649 (E_RNA) where: Base-Base interactions energy: -293.493 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.187 local terms energy: -108.704700 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -350.198410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.198410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.767268 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.730 local terms energy: -102.004231 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -410.881627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.881627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.505500 (E_RNA) where: Base-Base interactions energy: -306.240 where: short stacking energy: -113.729 Base-Backbone interact. energy: 0.416 local terms energy: -111.681916 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -508.333397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.874491 (E_RNA) where: Base-Base interactions energy: -366.981 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.104 local terms energy: -144.524878 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -498.743259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.743259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275707 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.211 local terms energy: -136.685159 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -498.511998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.887763 (E_RNA) where: Base-Base interactions energy: -365.442 where: short stacking energy: -135.266 Base-Backbone interact. energy: 0.586 local terms energy: -135.031958 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 1.376 (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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -443.546091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.422859 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -123.549 Base-Backbone interact. energy: -0.046 local terms energy: -137.750155 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -455.764563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.764563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.531163 (E_RNA) where: Base-Base interactions energy: -326.703 where: short stacking energy: -136.559 Base-Backbone interact. energy: 0.321 local terms energy: -136.149406 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 6.767 (S_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: 14 Temperature: 1.150000 Total energy: -429.117321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.117321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.072136 (E_RNA) where: Base-Base interactions energy: -311.031 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.613 local terms energy: -124.908115 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -422.441977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.441977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.942306 (E_RNA) where: Base-Base interactions energy: -301.556 where: short stacking energy: -119.805 Base-Backbone interact. energy: -1.032 local terms energy: -128.354060 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -393.351858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354226 (E_RNA) where: Base-Base interactions energy: -282.287 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.488 local terms energy: -112.579212 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -417.137780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.234916 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.432 local terms energy: -104.705742 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 7.097 (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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -402.886740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.886740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.797085 (E_RNA) where: Base-Base interactions energy: -292.883 where: short stacking energy: -109.009 Base-Backbone interact. energy: 1.046 local terms energy: -116.822762 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -504.204997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.204997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.338807 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -129.303 Base-Backbone interact. energy: 1.006 local terms energy: -133.722845 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -499.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538092 (E_RNA) where: Base-Base interactions energy: -361.316 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.249 local terms energy: -138.972435 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -473.465365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.465365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656560 (E_RNA) where: Base-Base interactions energy: -335.327 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.192 local terms energy: -140.137229 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -460.322673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.322673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.241284 (E_RNA) where: Base-Base interactions energy: -328.224 where: short stacking energy: -128.394 Base-Backbone interact. energy: 0.067 local terms energy: -138.084473 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -438.473909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.473909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.021566 (E_RNA) where: Base-Base interactions energy: -315.824 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.066 local terms energy: -125.131298 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -444.339330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.339330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.647391 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -127.614 Base-Backbone interact. energy: 0.248 local terms energy: -135.885295 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -407.696060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.422331 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -122.256 Base-Backbone interact. energy: -1.023 local terms energy: -106.834922 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -434.786935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.786935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.552695 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.222 local terms energy: -129.220167 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -385.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130768 (E_RNA) where: Base-Base interactions energy: -277.516 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.775 local terms energy: -117.839763 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 10.661 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -407.959177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.959177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.944660 (E_RNA) where: Base-Base interactions energy: -318.346 where: short stacking energy: -118.755 Base-Backbone interact. energy: -1.222 local terms energy: -92.283437 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -509.939480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637768 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -146.836 Base-Backbone interact. energy: 0.504 local terms energy: -142.962589 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 6.698 (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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -513.360386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.298715 (E_RNA) where: Base-Base interactions energy: -365.247 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.631 local terms energy: -151.682303 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 2.938 (S_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: 16 Temperature: 1.000000 Total energy: -471.234453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.814249 (E_RNA) where: Base-Base interactions energy: -341.336 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.220 local terms energy: -131.258726 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -461.988125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.938012 (E_RNA) where: Base-Base interactions energy: -334.002 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.227 local terms energy: -132.708291 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 4.950 (S_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: -451.494553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.494553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.816571 (E_RNA) where: Base-Base interactions energy: -318.269 where: short stacking energy: -127.818 Base-Backbone interact. energy: -1.340 local terms energy: -140.206862 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -431.609180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.609180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.475886 (E_RNA) where: Base-Base interactions energy: -309.245 where: short stacking energy: -109.061 Base-Backbone interact. energy: 0.018 local terms energy: -124.248403 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -452.989222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.989222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.956282 (E_RNA) where: Base-Base interactions energy: -329.113 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.719 local terms energy: -128.124689 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 4.967 (S_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: 16 Temperature: 1.250000 Total energy: -414.668614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.668614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.260931 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -119.898 Base-Backbone interact. energy: -0.447 local terms energy: -118.227607 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -433.320023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.320023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.833385 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -113.676 Base-Backbone interact. energy: 0.974 local terms energy: -128.370932 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -384.845938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.845938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.617753 (E_RNA) where: Base-Base interactions energy: -278.911 where: short stacking energy: -101.277 Base-Backbone interact. energy: 0.125 local terms energy: -112.831708 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -518.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.437477 (E_RNA) where: Base-Base interactions energy: -372.912 where: short stacking energy: -147.969 Base-Backbone interact. energy: 1.813 local terms energy: -150.337970 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -513.233587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.233587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986384 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -150.231 Base-Backbone interact. energy: 0.022 local terms energy: -139.959457 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -39.665 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -472.091486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.621869 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.098 local terms energy: -130.188546 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -468.684392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.400231 (E_RNA) where: Base-Base interactions energy: -336.198 where: short stacking energy: -134.099 Base-Backbone interact. energy: -0.592 local terms energy: -136.610778 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 4.716 (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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -454.917845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.917845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108432 (E_RNA) where: Base-Base interactions energy: -323.098 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.279 local terms energy: -138.731051 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -465.290198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.290198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.760992 (E_RNA) where: Base-Base interactions energy: -330.724 where: short stacking energy: -125.225 Base-Backbone interact. energy: -1.594 local terms energy: -137.442889 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -420.211011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.211011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.114448 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.159 local terms energy: -123.186263 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -438.876559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.876559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.056383 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -124.931 Base-Backbone interact. energy: 0.465 local terms energy: -119.843863 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -423.872307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.872307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.942360 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.267 local terms energy: -122.317526 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -373.379694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.379694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.527905 (E_RNA) where: Base-Base interactions energy: -272.039 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.450 local terms energy: -111.038076 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -522.268387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.268387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377580 (E_RNA) where: Base-Base interactions energy: -374.875 where: short stacking energy: -140.232 Base-Backbone interact. energy: 1.615 local terms energy: -151.117484 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -498.849251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.849251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.767057 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.023 local terms energy: -137.996129 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -35.693 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -476.902214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.660348 (E_RNA) where: Base-Base interactions energy: -343.347 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.863 local terms energy: -137.089155 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -448.978892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.978892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.446059 (E_RNA) where: Base-Base interactions energy: -326.396 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.411 local terms energy: -124.638925 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -31.966 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: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -463.787017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.787017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.388930 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -137.129 Base-Backbone interact. energy: 0.794 local terms energy: -128.299570 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -456.449410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815202 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -119.452 Base-Backbone interact. energy: 1.338 local terms energy: -142.704107 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -463.124251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.124251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.806106 (E_RNA) where: Base-Base interactions energy: -333.733 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.737 local terms energy: -133.849640 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -455.636700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.636700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.865664 (E_RNA) where: Base-Base interactions energy: -342.373 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.259 local terms energy: -118.234206 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -403.466738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.466738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.676358 (E_RNA) where: Base-Base interactions energy: -298.619 where: short stacking energy: -116.313 Base-Backbone interact. energy: 1.109 local terms energy: -111.166507 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -397.863581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.863581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.771154 (E_RNA) where: Base-Base interactions energy: -291.257 where: short stacking energy: -111.328 Base-Backbone interact. energy: 0.060 local terms energy: -113.574408 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -520.834027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544904 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -140.011 Base-Backbone interact. energy: 1.390 local terms energy: -154.464648 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -40.184 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -487.380182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.380182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.665969 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -131.179 Base-Backbone interact. energy: 0.950 local terms energy: -135.972236 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -495.946449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.839747 (E_RNA) where: Base-Base interactions energy: -361.108 where: short stacking energy: -139.428 Base-Backbone interact. energy: -1.273 local terms energy: -137.459137 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -461.753520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.753520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.180872 (E_RNA) where: Base-Base interactions energy: -337.385 where: short stacking energy: -132.216 Base-Backbone interact. energy: 0.402 local terms energy: -132.197139 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -447.599041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.599041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.790896 (E_RNA) where: Base-Base interactions energy: -320.498 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.221 local terms energy: -131.071582 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -475.186325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.186325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.868610 (E_RNA) where: Base-Base interactions energy: -346.400 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.345 local terms energy: -129.123529 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.469 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -464.426323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.426323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.610432 (E_RNA) where: Base-Base interactions energy: -351.529 where: short stacking energy: -126.788 Base-Backbone interact. energy: 0.750 local terms energy: -115.672806 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -467.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116472 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.391 local terms energy: -142.036129 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -402.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.714902 (E_RNA) where: Base-Base interactions energy: -275.962 where: short stacking energy: -108.276 Base-Backbone interact. energy: 1.133 local terms energy: -131.885561 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -359.917478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.917478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108442 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.414 local terms energy: -93.249516 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 3.191 (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: 20 Temperature: 0.900000 Total energy: -529.802841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.376635 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -140.973 Base-Backbone interact. energy: 1.321 local terms energy: -160.402791 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -499.253442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.253442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637983 (E_RNA) where: Base-Base interactions energy: -353.476 where: short stacking energy: -136.675 Base-Backbone interact. energy: -1.275 local terms energy: -147.887136 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -478.013190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.013190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.836239 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -135.172 Base-Backbone interact. energy: -1.927 local terms energy: -134.051594 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 4.823 (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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -465.545782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546401 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.349 local terms energy: -136.284500 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -473.020091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617316 (E_RNA) where: Base-Base interactions energy: -348.820 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.106 local terms energy: -133.715757 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -428.596224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.596224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.750727 (E_RNA) where: Base-Base interactions energy: -310.258 where: short stacking energy: -114.599 Base-Backbone interact. energy: 1.624 local terms energy: -122.116597 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -32.223 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -480.050111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.050111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.824193 (E_RNA) where: Base-Base interactions energy: -338.793 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.058 local terms energy: -141.973272 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -452.161156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.161156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.114846 (E_RNA) where: Base-Base interactions energy: -344.587 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.206 local terms energy: -109.322124 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -37.273 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -411.506134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.506134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.250272 (E_RNA) where: Base-Base interactions energy: -289.205 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.424 local terms energy: -129.621721 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -368.019086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.019086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849160 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.412 local terms energy: -111.825849 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 4.830 (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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -530.143134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.038070 (E_RNA) where: Base-Base interactions energy: -378.384 where: short stacking energy: -142.374 Base-Backbone interact. energy: 1.064 local terms energy: -153.717585 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -42.440 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -512.309625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.309625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820510 (E_RNA) where: Base-Base interactions energy: -369.079 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.414 local terms energy: -145.327328 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -478.497198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.497198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499481 (E_RNA) where: Base-Base interactions energy: -343.238 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.611 local terms energy: -138.855668 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 4.002 (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: 21 Temperature: 1.050000 Total energy: -501.200693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.200693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.726196 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.491 local terms energy: -144.071625 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -462.220103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.220103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.296292 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.573 local terms energy: -123.942334 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -478.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722845 (E_RNA) where: Base-Base interactions energy: -347.293 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.005 local terms energy: -132.425006 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -415.586310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.586310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.838090 (E_RNA) where: Base-Base interactions energy: -308.896 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.255 local terms energy: -111.687007 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -419.721072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.721072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.177563 (E_RNA) where: Base-Base interactions energy: -311.955 where: short stacking energy: -112.434 Base-Backbone interact. energy: -1.137 local terms energy: -113.777233 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -420.682076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.682076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.248087 (E_RNA) where: Base-Base interactions energy: -296.724 where: short stacking energy: -114.225 Base-Backbone interact. energy: 1.241 local terms energy: -129.765367 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -402.795414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.795414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.486905 (E_RNA) where: Base-Base interactions energy: -286.828 where: short stacking energy: -104.103 Base-Backbone interact. energy: 1.055 local terms energy: -120.714214 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -517.886199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856148 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -139.626 Base-Backbone interact. energy: 0.177 local terms energy: -160.885331 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -43.061 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -505.842495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.842495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.340321 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -136.427 Base-Backbone interact. energy: 1.478 local terms energy: -141.830999 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.373 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.096674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758901 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -145.141 Base-Backbone interact. energy: -1.051 local terms energy: -158.173729 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -478.385586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.385586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.663190 (E_RNA) where: Base-Base interactions energy: -353.826 where: short stacking energy: -134.722 Base-Backbone interact. energy: 1.852 local terms energy: -132.083756 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -509.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760909 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.107 local terms energy: -135.410299 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -452.656242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.656242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.086808 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -125.308 Base-Backbone interact. energy: -1.443 local terms energy: -142.538916 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 9.431 (S_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: 22 Temperature: 1.200000 Total energy: -434.292430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.292430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.329788 (E_RNA) where: Base-Base interactions energy: -308.423 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.289 local terms energy: -129.781439 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -422.314707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.314707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.126955 (E_RNA) where: Base-Base interactions energy: -305.738 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.416 local terms energy: -127.014482 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -420.193988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.193988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.507071 (E_RNA) where: Base-Base interactions energy: -294.651 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.046 local terms energy: -132.810053 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 7.313 (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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -371.005169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.005169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043312 (E_RNA) where: Base-Base interactions energy: -272.828 where: short stacking energy: -103.859 Base-Backbone interact. energy: -2.473 local terms energy: -100.742508 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -522.291795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.291795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198059 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -148.684 Base-Backbone interact. energy: 2.669 local terms energy: -143.792032 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -511.516008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469530 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.458 local terms energy: -149.283101 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -35.681 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -509.944166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.944166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.374791 (E_RNA) where: Base-Base interactions energy: -369.058 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.112 local terms energy: -145.204497 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -518.323656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.387843 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.127 local terms energy: -132.645720 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -475.066912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.066912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.089904 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.361 local terms energy: -136.695661 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -439.811097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.811097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315865 (E_RNA) where: Base-Base interactions energy: -322.747 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.178 local terms energy: -128.981124 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -454.952633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.952633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761055 (E_RNA) where: Base-Base interactions energy: -324.562 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.595 local terms energy: -135.604577 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -451.969850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.969850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.122844 (E_RNA) where: Base-Base interactions energy: -334.849 where: short stacking energy: -119.515 Base-Backbone interact. energy: 6.134 local terms energy: -126.407089 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -408.966311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.966311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.759155 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.641 local terms energy: -127.004820 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 14.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -338.178794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.178794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.655031 (E_RNA) where: Base-Base interactions energy: -241.523 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.270 local terms energy: -103.862193 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -542.463976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718098 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -145.310 Base-Backbone interact. energy: 0.812 local terms energy: -160.938793 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -505.159646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575826 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -136.587 Base-Backbone interact. energy: 5.435 local terms energy: -141.218474 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.513 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -526.316641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.316641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.572002 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.097 local terms energy: -136.673404 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.814455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.814455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899989 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.106 local terms energy: -140.820670 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -452.825166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.825166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.957353 (E_RNA) where: Base-Base interactions energy: -319.883 where: short stacking energy: -123.877 Base-Backbone interact. energy: 4.366 local terms energy: -142.214786 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -454.756187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.756187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810181 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -115.552 Base-Backbone interact. energy: 0.083 local terms energy: -130.179493 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -459.963348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.963348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123194 (E_RNA) where: Base-Base interactions energy: -338.169 where: short stacking energy: -127.808 Base-Backbone interact. energy: 0.241 local terms energy: -124.941054 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -423.050033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.050033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.569602 (E_RNA) where: Base-Base interactions energy: -309.791 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.243 local terms energy: -116.535777 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -404.465229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.465229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.410816 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.649 local terms energy: -116.218158 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -369.563808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.563808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.362991 (E_RNA) where: Base-Base interactions energy: -259.923 where: short stacking energy: -92.369 Base-Backbone interact. energy: 3.266 local terms energy: -116.706911 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -540.248342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738762 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -158.309 Base-Backbone interact. energy: 3.942 local terms energy: -143.255463 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.751282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.751282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952730 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.002 local terms energy: -141.253309 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -46.351 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -513.704535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333286 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -137.706 Base-Backbone interact. energy: 2.967 local terms energy: -140.833854 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -507.269142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.724588 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.143 local terms energy: -149.277590 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -483.562193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.582043 (E_RNA) where: Base-Base interactions energy: -346.742 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.586 local terms energy: -139.254311 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -454.024090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.347499 (E_RNA) where: Base-Base interactions energy: -341.506 where: short stacking energy: -128.692 Base-Backbone interact. energy: 0.491 local terms energy: -122.332789 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -455.948810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.948810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.877867 (E_RNA) where: Base-Base interactions energy: -346.725 where: short stacking energy: -132.334 Base-Backbone interact. energy: 1.796 local terms energy: -111.949085 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -436.980861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.980861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.838934 (E_RNA) where: Base-Base interactions energy: -319.656 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.720 local terms energy: -119.463260 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -391.772768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.772768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.244109 (E_RNA) where: Base-Base interactions energy: -288.642 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.938 local terms energy: -114.664152 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 12.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -353.373008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.373008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.026831 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -92.231 Base-Backbone interact. energy: 0.496 local terms energy: -101.096824 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -558.359923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.420053 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -166.357 Base-Backbone interact. energy: 3.882 local terms energy: -151.890243 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -544.643502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.643502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957069 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.007 local terms energy: -143.040614 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -504.446535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.446535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938628 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -142.646 Base-Backbone interact. energy: 0.804 local terms energy: -135.844647 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -516.526740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.526740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283411 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.009 local terms energy: -136.651342 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -481.304090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.304090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.036857 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -134.575 Base-Backbone interact. energy: -1.234 local terms energy: -137.977091 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -457.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100906 (E_RNA) where: Base-Base interactions energy: -337.734 where: short stacking energy: -125.703 Base-Backbone interact. energy: 2.388 local terms energy: -129.755254 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -470.171611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.479532 (E_RNA) where: Base-Base interactions energy: -342.342 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.245 local terms energy: -128.892239 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -445.549583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.257554 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.069 local terms energy: -125.835151 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -395.201777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.201777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.813243 (E_RNA) where: Base-Base interactions energy: -283.217 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.528 local terms energy: -125.068562 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 13.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -364.562625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.088794 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -88.212 Base-Backbone interact. energy: -1.214 local terms energy: -98.668761 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 3.526 (S_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: -551.550568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.550568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705438 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -154.934 Base-Backbone interact. energy: 0.834 local terms energy: -160.712492 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -46.911 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: 27 Temperature: 0.950000 Total energy: -542.523395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812923 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.084 local terms energy: -149.220780 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -506.717112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.717112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.100142 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -142.877 Base-Backbone interact. energy: -1.186 local terms energy: -142.929779 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -511.698859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.490424 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.204 local terms energy: -131.984851 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -477.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.052772 (E_RNA) where: Base-Base interactions energy: -349.320 where: short stacking energy: -141.240 Base-Backbone interact. energy: 2.472 local terms energy: -134.204720 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -478.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.517346 (E_RNA) where: Base-Base interactions energy: -350.562 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.185 local terms energy: -127.770227 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -34.106 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: 27 Temperature: 1.200000 Total energy: -443.541142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.541142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.441140 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -108.134 Base-Backbone interact. energy: -1.025 local terms energy: -134.992267 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -440.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.886496 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.512 local terms energy: -120.764362 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -417.257820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.257820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.758776 (E_RNA) where: Base-Base interactions energy: -308.053 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.138 local terms energy: -117.493994 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -351.378094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.378094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.142018 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -85.958 Base-Backbone interact. energy: 5.617 local terms energy: -102.870343 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 4.764 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -562.590958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700673 (E_RNA) where: Base-Base interactions energy: -404.313 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.014 local terms energy: -158.374007 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -558.560525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967957 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -160.591 Base-Backbone interact. energy: 3.508 local terms energy: -154.829795 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -45.605 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -511.608281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.608281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450245 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.014 local terms energy: -147.868828 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -490.013180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.013180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425247 (E_RNA) where: Base-Base interactions energy: -348.038 where: short stacking energy: -137.075 Base-Backbone interact. energy: 0.996 local terms energy: -144.382863 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -479.218693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.218693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.998475 (E_RNA) where: Base-Base interactions energy: -346.528 where: short stacking energy: -136.571 Base-Backbone interact. energy: -0.935 local terms energy: -133.536232 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -471.725463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.725463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.980984 (E_RNA) where: Base-Base interactions energy: -346.804 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.230 local terms energy: -130.947492 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -444.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.152319 (E_RNA) where: Base-Base interactions energy: -327.018 where: short stacking energy: -115.716 Base-Backbone interact. energy: -1.280 local terms energy: -118.854300 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -435.193344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.193344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.133608 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.913 local terms energy: -135.335056 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -385.542788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.542788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.322550 (E_RNA) where: Base-Base interactions energy: -280.773 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.738 local terms energy: -117.984392 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -387.664888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.664888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.987324 (E_RNA) where: Base-Base interactions energy: -274.449 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.710 local terms energy: -116.828327 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -571.321190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736171 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.005 local terms energy: -162.463699 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -556.130006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492050 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -163.276 Base-Backbone interact. energy: 2.908 local terms energy: -154.542171 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -523.319477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.319477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.362278 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -144.008 Base-Backbone interact. energy: 0.736 local terms energy: -155.773061 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -495.669096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.669096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278039 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -133.491 Base-Backbone interact. energy: 0.728 local terms energy: -141.048557 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -470.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.853622 (E_RNA) where: Base-Base interactions energy: -344.995 where: short stacking energy: -126.802 Base-Backbone interact. energy: 1.714 local terms energy: -128.572430 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -463.411566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.411566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930455 (E_RNA) where: Base-Base interactions energy: -342.530 where: short stacking energy: -130.428 Base-Backbone interact. energy: -0.365 local terms energy: -122.035466 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 1.519 (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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -464.380773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.478536 (E_RNA) where: Base-Base interactions energy: -331.882 where: short stacking energy: -121.062 Base-Backbone interact. energy: -0.667 local terms energy: -135.550000 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -386.713804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.111944 (E_RNA) where: Base-Base interactions energy: -270.424 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.532 local terms energy: -131.155232 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 15.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -410.856803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.856803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.353299 (E_RNA) where: Base-Base interactions energy: -302.482 where: short stacking energy: -110.249 Base-Backbone interact. energy: 2.699 local terms energy: -117.570968 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -378.452221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.452221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.971710 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -103.803 Base-Backbone interact. energy: -2.224 local terms energy: -122.822078 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 11.519 (S_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: -563.654969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699684 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -156.547 Base-Backbone interact. energy: 2.772 local terms energy: -160.564178 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -46.500 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -547.324597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405171 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.590 local terms energy: -147.003661 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -46.185 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: 30 Temperature: 1.000000 Total energy: -525.160456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289998 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.012 local terms energy: -142.217396 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -494.919460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.919460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.329497 (E_RNA) where: Base-Base interactions energy: -347.167 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.210 local terms energy: -147.953143 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -491.807607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.791160 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.198 local terms energy: -137.884711 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -449.700392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.700392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249786 (E_RNA) where: Base-Base interactions energy: -331.974 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.355 local terms energy: -117.920524 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -462.688853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.688853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.842108 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.485 local terms energy: -130.308751 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 9.153 (S_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: 30 Temperature: 1.250000 Total energy: -391.747397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.747397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.667136 (E_RNA) where: Base-Base interactions energy: -291.993 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.544 local terms energy: -113.130712 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 13.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -412.509141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.509141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.904606 (E_RNA) where: Base-Base interactions energy: -315.073 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.734 local terms energy: -104.097533 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 7.395 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -375.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.130088 (E_RNA) where: Base-Base interactions energy: -287.957 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.776 local terms energy: -98.396748 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 11.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -569.682092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065661 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -162.994 Base-Backbone interact. energy: 2.459 local terms energy: -155.079083 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.383 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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -554.293956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502252 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.013 local terms energy: -152.364109 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -45.183 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -544.235844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.030305 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.367 local terms energy: -157.553949 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -493.767454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632430 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -130.025 Base-Backbone interact. energy: 0.192 local terms energy: -141.721345 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -36.544 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -487.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.639687 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -130.176 Base-Backbone interact. energy: 2.361 local terms energy: -134.378590 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -466.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.436961 (E_RNA) where: Base-Base interactions energy: -323.693 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.485 local terms energy: -145.259041 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -452.039967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.039967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.740142 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -116.053 Base-Backbone interact. energy: 1.237 local terms energy: -117.449239 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -28.996 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -467.523655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.683749 (E_RNA) where: Base-Base interactions energy: -336.553 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.001 local terms energy: -132.335303 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -385.218334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.218334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984374 (E_RNA) where: Base-Base interactions energy: -276.888 where: short stacking energy: -103.876 Base-Backbone interact. energy: 0.020 local terms energy: -116.116205 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 7.766 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -353.355930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.355930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.815233 (E_RNA) where: Base-Base interactions energy: -253.876 where: short stacking energy: -94.388 Base-Backbone interact. energy: 0.461 local terms energy: -108.400301 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -560.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487867 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -169.977 Base-Backbone interact. energy: 2.371 local terms energy: -158.243571 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -547.608497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714314 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.004 local terms energy: -154.695727 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -47.178 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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -535.801710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730051 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -149.100 Base-Backbone interact. energy: 0.316 local terms energy: -139.121354 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -487.341246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.615255 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -128.407 Base-Backbone interact. energy: -0.669 local terms energy: -137.031615 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.274 (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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -460.556265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.556265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316996 (E_RNA) where: Base-Base interactions energy: -328.740 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.740 local terms energy: -140.316827 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -485.315844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.315844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.135987 (E_RNA) where: Base-Base interactions energy: -357.864 where: short stacking energy: -137.320 Base-Backbone interact. energy: 1.148 local terms energy: -129.419961 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -36.506 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981396 (E_RNA) where: Base-Base interactions energy: -353.982 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.018 local terms energy: -131.981341 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -431.931980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.931980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275099 (E_RNA) where: Base-Base interactions energy: -320.782 where: short stacking energy: -117.703 Base-Backbone interact. energy: 3.975 local terms energy: -117.468471 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -365.870621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.870621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.218753 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.411 local terms energy: -110.389173 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 9.348 (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: 32 Temperature: 1.350000 Total energy: -383.083758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.083758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316288 (E_RNA) where: Base-Base interactions energy: -284.649 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.077 local terms energy: -108.590649 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 10.233 (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: 33 Temperature: 0.900000 Total energy: -565.953592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064452 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -163.050 Base-Backbone interact. energy: 4.047 local terms energy: -165.416554 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.173 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -548.941635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420925 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.491 local terms energy: -149.325444 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -559.744881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817058 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.004 local terms energy: -159.190640 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -484.291174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693124 (E_RNA) where: Base-Base interactions energy: -349.134 where: short stacking energy: -135.309 Base-Backbone interact. energy: -1.233 local terms energy: -137.326200 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 3.402 (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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -467.597277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.597277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915774 (E_RNA) where: Base-Base interactions energy: -330.070 where: short stacking energy: -128.396 Base-Backbone interact. energy: 0.889 local terms energy: -140.734103 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -34.688 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -492.015107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.015107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.588761 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.009 local terms energy: -136.852656 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -466.483099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.483099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.020985 (E_RNA) where: Base-Base interactions energy: -343.986 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.240 local terms energy: -123.795249 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -443.772761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.772761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094036 (E_RNA) where: Base-Base interactions energy: -316.590 where: short stacking energy: -119.171 Base-Backbone interact. energy: -0.366 local terms energy: -130.137969 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -33.832 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -356.196280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.196280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574720 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.415 local terms energy: -88.481271 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -360.568073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.568073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.749049 (E_RNA) where: Base-Base interactions energy: -266.065 where: short stacking energy: -98.383 Base-Backbone interact. energy: -1.012 local terms energy: -104.671772 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 11.181 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -568.387719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507736 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -165.420 Base-Backbone interact. energy: 3.921 local terms energy: -165.481458 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.681 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: 34 Temperature: 0.950000 Total energy: -558.294067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951394 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.002 local terms energy: -156.469141 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -42.761 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -557.116363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363659 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -150.412000 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.118 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -477.727401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.727401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777545 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.930 local terms energy: -136.226347 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -508.181229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016456 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.006 local terms energy: -130.629393 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -457.992275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.992275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283662 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -124.929 Base-Backbone interact. energy: -0.659 local terms energy: -118.092033 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.234 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -477.630772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.630772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.215554 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -134.203 Base-Backbone interact. energy: -1.118 local terms energy: -139.011446 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -448.375310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.375310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.209185 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -114.826 Base-Backbone interact. energy: -1.668 local terms energy: -125.730606 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -36.234 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -375.988891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.988891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.238935 (E_RNA) where: Base-Base interactions energy: -277.674 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.872 local terms energy: -109.692126 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -375.849289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.849289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380224 (E_RNA) where: Base-Base interactions energy: -258.802 where: short stacking energy: -86.652 Base-Backbone interact. energy: 0.292 local terms energy: -122.870382 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -566.911232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015106 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -161.489 Base-Backbone interact. energy: 2.570 local terms energy: -159.839750 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -563.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055109 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.030 local terms energy: -160.152648 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.689 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -552.390044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.390044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555743 (E_RNA) where: Base-Base interactions energy: -392.236 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.011 local terms energy: -161.309517 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -517.068864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.068864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518709 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.016 local terms energy: -152.470512 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -474.965337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.965337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404319 (E_RNA) where: Base-Base interactions energy: -339.612 where: short stacking energy: -127.128 Base-Backbone interact. energy: 0.381 local terms energy: -139.173330 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -487.560456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885303 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -132.956 Base-Backbone interact. energy: 0.748 local terms energy: -120.911991 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -439.052326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.052326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.790667 (E_RNA) where: Base-Base interactions energy: -311.598 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.147 local terms energy: -128.045457 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -28.390 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -472.649240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.433092 (E_RNA) where: Base-Base interactions energy: -348.302 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.111 local terms energy: -125.019992 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -379.471886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.974041 (E_RNA) where: Base-Base interactions energy: -276.099 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.651 local terms energy: -117.223955 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 14.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -376.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641629 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -89.782 Base-Backbone interact. energy: 0.386 local terms energy: -117.314631 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -576.128800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338236 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.006 local terms energy: -165.163013 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.682 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -558.962190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106789 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -160.503 Base-Backbone interact. energy: 2.323 local terms energy: -153.223919 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -45.841 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -549.702468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987382 (E_RNA) where: Base-Base interactions energy: -401.494 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.012 local terms energy: -149.480776 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -508.490278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.490278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.013286 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.187 local terms energy: -131.996416 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -44.131 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -488.323696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.323696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.928578 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -133.843 Base-Backbone interact. energy: 0.239 local terms energy: -129.862090 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -33.954 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -466.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977056 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -131.903 Base-Backbone interact. energy: 0.118 local terms energy: -122.492546 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -445.341107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.341107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.946202 (E_RNA) where: Base-Base interactions energy: -333.017 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.209 local terms energy: -113.720075 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -430.470689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.470689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.826098 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -112.630 Base-Backbone interact. energy: 0.402 local terms energy: -119.654001 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -414.876330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.876330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.504685 (E_RNA) where: Base-Base interactions energy: -296.008 where: short stacking energy: -103.160 Base-Backbone interact. energy: -1.191 local terms energy: -123.305994 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -355.900581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.900581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.247600 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -104.017 Base-Backbone interact. energy: 1.833 local terms energy: -105.957642 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 13.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -578.206118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585151 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.018 local terms energy: -164.653029 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -560.360076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427705 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -158.029 Base-Backbone interact. energy: 2.090 local terms energy: -161.435355 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -543.495199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776845 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -151.502 Base-Backbone interact. energy: 1.972 local terms energy: -154.566525 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -519.420828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.420828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701927 (E_RNA) where: Base-Base interactions energy: -370.215 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.038 local terms energy: -150.276807 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -480.901794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397504 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.398 local terms energy: -130.014710 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -469.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616380 (E_RNA) where: Base-Base interactions energy: -341.227 where: short stacking energy: -125.083 Base-Backbone interact. energy: -1.215 local terms energy: -130.174719 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -456.122581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.860081 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.704 local terms energy: -123.783533 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -409.509014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.509014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.381551 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -115.557 Base-Backbone interact. energy: 1.071 local terms energy: -107.017217 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 2.873 (S_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: 37 Temperature: 1.300000 Total energy: -430.602170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.602170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.304864 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.097 local terms energy: -126.577432 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -421.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.258839 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.804 local terms energy: -118.445549 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -558.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731689 (E_RNA) where: Base-Base interactions energy: -402.782 where: short stacking energy: -157.618 Base-Backbone interact. energy: 3.367 local terms energy: -160.478597 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.318 (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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -560.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114014 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.001 local terms energy: -160.388525 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.421 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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -541.054141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933308 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.317 local terms energy: -148.559582 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 1.879 (S_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: 38 Temperature: 1.050000 Total energy: -518.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407910 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.006 local terms energy: -146.595248 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -43.359 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -510.758172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.758172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605071 (E_RNA) where: Base-Base interactions energy: -369.070 where: short stacking energy: -128.113 Base-Backbone interact. energy: -1.276 local terms energy: -141.258266 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -458.965338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.965338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.714492 (E_RNA) where: Base-Base interactions energy: -331.749 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.465 local terms energy: -131.552313 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -468.392034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.783890 (E_RNA) where: Base-Base interactions energy: -346.239 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.376 local terms energy: -127.168612 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 5.392 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -419.978224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.978224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.675062 (E_RNA) where: Base-Base interactions energy: -303.359 where: short stacking energy: -113.501 Base-Backbone interact. energy: 0.541 local terms energy: -120.857639 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -428.462056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.462056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.958414 (E_RNA) where: Base-Base interactions energy: -313.333 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.141 local terms energy: -116.484336 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -466.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.210219 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.228 local terms energy: -107.213049 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -44.382 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -553.349872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022881 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -157.641 Base-Backbone interact. energy: 3.527 local terms energy: -162.477144 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.073 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -572.345965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872198 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.340 local terms energy: -168.730995 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -532.730481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485312 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.155 local terms energy: -142.346156 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -498.794179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.794179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890932 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -135.803 Base-Backbone interact. energy: 0.420 local terms energy: -132.581899 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -512.529511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.800371 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.642 local terms energy: -129.423520 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -42.912 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -464.001761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.254981 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -120.541 Base-Backbone interact. energy: 0.488 local terms energy: -131.291931 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -473.793872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.793872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.874569 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -129.166 Base-Backbone interact. energy: 2.305 local terms energy: -136.122983 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -460.101720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.101720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.402326 (E_RNA) where: Base-Base interactions energy: -342.058 where: short stacking energy: -123.206 Base-Backbone interact. energy: 2.728 local terms energy: -122.946279 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -384.188906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.499770 (E_RNA) where: Base-Base interactions energy: -279.915 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.526 local terms energy: -109.058343 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 5.311 (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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -472.995949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.995949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.353126 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.086 local terms energy: -115.462674 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.505 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -563.512744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678197 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.003 local terms energy: -152.206928 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -46.754 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -560.880361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.880361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935987 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -162.986 Base-Backbone interact. energy: 2.629 local terms energy: -154.005499 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -48.796 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -511.058107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.058107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337863 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -137.662 Base-Backbone interact. energy: -1.186 local terms energy: -149.055597 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -38.252 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -537.240649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550409 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.442 local terms energy: -153.010800 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -534.697760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.697760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715490 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.007 local terms energy: -145.221858 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -460.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.103929 (E_RNA) where: Base-Base interactions energy: -335.826 where: short stacking energy: -129.826 Base-Backbone interact. energy: 1.124 local terms energy: -129.401460 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -478.009734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.869126 (E_RNA) where: Base-Base interactions energy: -343.377 where: short stacking energy: -130.735 Base-Backbone interact. energy: 2.033 local terms energy: -138.524426 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -33.222 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -467.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.471083 (E_RNA) where: Base-Base interactions energy: -342.330 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.972 local terms energy: -129.258034 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 3.659 (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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -488.468215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.468215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.962867 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.098 local terms energy: -122.311103 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -41.185 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -381.837517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.837517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.074272 (E_RNA) where: Base-Base interactions energy: -289.251 where: short stacking energy: -104.605 Base-Backbone interact. energy: -0.594 local terms energy: -102.229022 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -566.588444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606201 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.101 local terms energy: -162.554002 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -558.779098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890175 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -162.356 Base-Backbone interact. energy: 2.859 local terms energy: -152.152237 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -521.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081698 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.813 local terms energy: -144.779468 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -539.968524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.968524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999238 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -152.942 Base-Backbone interact. energy: 0.848 local terms energy: -149.208741 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.572 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -526.395894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.395894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.752161 (E_RNA) where: Base-Base interactions energy: -390.347 where: short stacking energy: -147.416 Base-Backbone interact. energy: 0.550 local terms energy: -137.955103 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.549 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -476.756777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.756777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495054 (E_RNA) where: Base-Base interactions energy: -341.308 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.502 local terms energy: -135.684813 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -478.075542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.917945 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -130.897 Base-Backbone interact. energy: -0.181 local terms energy: -123.993659 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -497.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.682377 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.004 local terms energy: -143.943472 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -460.041617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.041617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510609 (E_RNA) where: Base-Base interactions energy: -326.496 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.928 local terms energy: -138.086230 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 5.469 (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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -363.705973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.705973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.609674 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -93.364 Base-Backbone interact. energy: 0.814 local terms energy: -108.710333 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -21.227 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: 42 Temperature: 0.900000 Total energy: -567.344868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609836 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -168.198 Base-Backbone interact. energy: 3.373 local terms energy: -162.696577 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -575.747513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950805 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.001 local terms energy: -165.403102 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -557.905350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263909 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.082 local terms energy: -166.535680 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -519.540979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.892036 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.449 local terms energy: -144.225577 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -531.013995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.703635 (E_RNA) where: Base-Base interactions energy: -374.278 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.299 local terms energy: -158.127062 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -469.203013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.389549 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.744 local terms energy: -135.747735 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -472.028615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588784 (E_RNA) where: Base-Base interactions energy: -354.212 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.005 local terms energy: -118.371832 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -451.708886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.708886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.402680 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.482 local terms energy: -118.965866 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -439.770430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.770430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.874716 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -118.326 Base-Backbone interact. energy: 0.646 local terms energy: -118.546120 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -381.180785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.180785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.214540 (E_RNA) where: Base-Base interactions energy: -276.969 where: short stacking energy: -103.372 Base-Backbone interact. energy: -1.595 local terms energy: -108.651349 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -560.982972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.169694 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -159.426 Base-Backbone interact. energy: 2.847 local terms energy: -157.232084 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -554.076389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439897 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.174 local terms energy: -159.439554 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -561.265283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.265283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490066 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.004 local terms energy: -156.853726 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -45.586 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -506.191853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.191853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064066 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -136.182 Base-Backbone interact. energy: 0.556 local terms energy: -138.960642 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -526.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421220 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.002 local terms energy: -152.452133 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -511.116669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.116669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.550563 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -137.540 Base-Backbone interact. energy: -0.409 local terms energy: -141.526520 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -42.417 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -448.791323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041433 (E_RNA) where: Base-Base interactions energy: -338.095 where: short stacking energy: -127.913 Base-Backbone interact. energy: 2.303 local terms energy: -115.249378 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -437.487555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.487555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.506286 (E_RNA) where: Base-Base interactions energy: -314.881 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.363 local terms energy: -130.321081 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -435.504859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.504859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.157359 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.454 local terms energy: -115.423734 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -385.140372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.907758 (E_RNA) where: Base-Base interactions energy: -270.537 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.427 local terms energy: -116.944298 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -563.521165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.521165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564462 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -165.096 Base-Backbone interact. energy: 2.588 local terms energy: -164.301207 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -553.065511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173256 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.031 local terms energy: -147.533551 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -565.012356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104927 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -158.425423 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.839 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -519.523717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.523717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062846 (E_RNA) where: Base-Base interactions energy: -367.021 where: short stacking energy: -130.381 Base-Backbone interact. energy: -1.385 local terms energy: -151.656995 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.469376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113142 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.046 local terms energy: -143.381020 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -539.332380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913275 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -147.335 Base-Backbone interact. energy: 0.265 local terms energy: -156.085940 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -455.267059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.846502 (E_RNA) where: Base-Base interactions energy: -345.613 where: short stacking energy: -132.708 Base-Backbone interact. energy: -1.579 local terms energy: -118.162632 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -427.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.329759 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.138 local terms energy: -112.120537 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -428.157264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.157264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.729407 (E_RNA) where: Base-Base interactions energy: -314.738 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.331 local terms energy: -119.660333 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -382.464509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.464509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.862932 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -104.466 Base-Backbone interact. energy: -1.243 local terms energy: -109.284280 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -563.415376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888092 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -162.703 Base-Backbone interact. energy: 2.830 local terms energy: -158.823439 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -566.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761303 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.625 local terms energy: -157.891768 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -550.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973223 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.076 local terms energy: -161.388058 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -544.237616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.450169 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.008 local terms energy: -148.393129 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -46.999 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -499.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.023244 (E_RNA) where: Base-Base interactions energy: -369.652 where: short stacking energy: -145.207 Base-Backbone interact. energy: -1.469 local terms energy: -129.902184 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -39.083 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -534.274430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676321 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.000 local terms energy: -150.166885 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -459.882126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.882126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.901774 (E_RNA) where: Base-Base interactions energy: -344.603 where: short stacking energy: -129.064 Base-Backbone interact. energy: -1.556 local terms energy: -120.079341 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -466.937703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.068469 (E_RNA) where: Base-Base interactions energy: -341.798 where: short stacking energy: -132.047 Base-Backbone interact. energy: 2.022 local terms energy: -128.292533 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -447.886932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.886932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.650915 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -123.330 Base-Backbone interact. energy: 0.269 local terms energy: -116.702433 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -345.919318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.919318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.894468 (E_RNA) where: Base-Base interactions energy: -248.384 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.227 local terms energy: -103.283684 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 5.975 (S_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: 46 Temperature: 0.900000 Total energy: -572.771836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000194 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.002 local terms energy: -160.850062 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -550.900838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497533 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -154.004 Base-Backbone interact. energy: 2.624 local terms energy: -159.805081 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -556.352259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563296 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.012 local terms energy: -154.574624 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -534.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855960 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.004 local terms energy: -148.478458 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -541.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.600237 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.050 local terms energy: -146.398046 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -491.684905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468225 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.800 local terms energy: -130.981982 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -463.576223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.576223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.335488 (E_RNA) where: Base-Base interactions energy: -334.658 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.708 local terms energy: -136.798131 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -464.768276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.768276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.946829 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -127.310 Base-Backbone interact. energy: 1.283 local terms energy: -125.887320 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -464.617656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.617656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977775 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.225 local terms energy: -121.453659 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -35.086 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -369.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.685807 (E_RNA) where: Base-Base interactions energy: -268.380 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.128 local terms energy: -105.177875 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -21.350 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -565.844294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.844294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015756 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.014 local terms energy: -165.208545 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -558.192578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.388621 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.003 local terms energy: -160.483291 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -549.241907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.241907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526012 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -153.689 Base-Backbone interact. energy: 3.596 local terms energy: -164.162911 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -559.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.848450 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.281 local terms energy: -158.590120 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -534.122518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.122518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.563307 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -157.311 Base-Backbone interact. energy: 3.005 local terms energy: -145.604057 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -482.900525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.900525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098371 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -140.190 Base-Backbone interact. energy: 2.913 local terms energy: -116.223996 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.458999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.458999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.796033 (E_RNA) where: Base-Base interactions energy: -351.037 where: short stacking energy: -127.716 Base-Backbone interact. energy: 1.451 local terms energy: -140.210264 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -486.926847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.926847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.683525 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -136.147 Base-Backbone interact. energy: 1.630 local terms energy: -131.516489 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -455.743212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.743212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.077745 (E_RNA) where: Base-Base interactions energy: -332.211 where: short stacking energy: -129.621 Base-Backbone interact. energy: 0.464 local terms energy: -125.330438 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -369.958730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.828786 (E_RNA) where: Base-Base interactions energy: -277.497 where: short stacking energy: -99.055 Base-Backbone interact. energy: 1.393 local terms energy: -98.724420 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -567.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026550 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.002 local terms energy: -162.706452 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.612 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -572.303169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426190 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.052 local terms energy: -165.991761 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -559.387622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964603 (E_RNA) where: Base-Base interactions energy: -398.598 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.072 local terms energy: -163.838769 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -548.491002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.921614 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -161.327 Base-Backbone interact. energy: 2.147 local terms energy: -148.873411 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -543.490175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721169 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.000 local terms energy: -150.279904 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.665 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -455.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.128042 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.407 local terms energy: -132.310570 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -485.424152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.193321 (E_RNA) where: Base-Base interactions energy: -354.353 where: short stacking energy: -135.302 Base-Backbone interact. energy: -1.116 local terms energy: -130.723832 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -500.229006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517034 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -136.207 Base-Backbone interact. energy: 0.751 local terms energy: -138.800945 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -465.308223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.220814 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -134.556 Base-Backbone interact. energy: 0.211 local terms energy: -120.385600 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -360.999209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.799356 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -93.062 Base-Backbone interact. energy: 0.363 local terms energy: -108.003256 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 11.800 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -566.227290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.227290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497996 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.008 local terms energy: -158.971285 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -580.019953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437891 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.252 local terms energy: -167.200888 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -560.234582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473263 (E_RNA) where: Base-Base interactions energy: -397.451 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.151 local terms energy: -162.871422 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -558.023959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549828 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -159.185 Base-Backbone interact. energy: 2.636 local terms energy: -159.210394 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -538.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630914 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.001 local terms energy: -153.315266 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.669 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: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -500.689672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.689672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.054822 (E_RNA) where: Base-Base interactions energy: -354.573 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.956 local terms energy: -145.525486 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -448.771062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.738262 (E_RNA) where: Base-Base interactions energy: -332.972 where: short stacking energy: -130.127 Base-Backbone interact. energy: 4.745 local terms energy: -123.511515 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.842 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -455.385039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.385039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491303 (E_RNA) where: Base-Base interactions energy: -345.429 where: short stacking energy: -131.317 Base-Backbone interact. energy: -1.071 local terms energy: -111.991230 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -438.583593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.583593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.193853 (E_RNA) where: Base-Base interactions energy: -315.547 where: short stacking energy: -116.905 Base-Backbone interact. energy: 1.425 local terms energy: -127.071323 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -350.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.630871 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -92.787 Base-Backbone interact. energy: 1.761 local terms energy: -112.709335 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 10.292 (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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -569.952103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136221 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.028 local terms energy: -162.763501 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.679 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -563.049585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.049585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280386 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.297 local terms energy: -160.566656 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -545.110554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648873 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -159.248 Base-Backbone interact. energy: 3.405 local terms energy: -154.713777 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -545.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071613 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.086 local terms energy: -159.144390 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -502.282887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.282887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967406 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -141.975 Base-Backbone interact. energy: -1.021 local terms energy: -137.036275 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -535.505122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.505122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159973 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.025 local terms energy: -151.280732 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -464.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673349 (E_RNA) where: Base-Base interactions energy: -331.941 where: short stacking energy: -128.379 Base-Backbone interact. energy: 0.831 local terms energy: -134.563461 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -452.212579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.212579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.819980 (E_RNA) where: Base-Base interactions energy: -341.022 where: short stacking energy: -125.640 Base-Backbone interact. energy: -1.917 local terms energy: -114.881194 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -455.708870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.708870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.758878 (E_RNA) where: Base-Base interactions energy: -337.603 where: short stacking energy: -119.529 Base-Backbone interact. energy: 0.851 local terms energy: -120.006971 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -360.262417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.262417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.719225 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.914 local terms energy: -106.899097 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -569.848580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.848580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186152 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.072 local terms energy: -163.879164 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -556.094008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266696 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -158.541 Base-Backbone interact. energy: 3.109 local terms energy: -159.359068 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.431 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -559.362620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492142 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.005 local terms energy: -156.536156 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -520.615745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.846339 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -150.344 Base-Backbone interact. energy: -1.965 local terms energy: -143.468474 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -536.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976394 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.021 local terms energy: -148.298130 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -534.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216126 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.312 local terms energy: -142.607640 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -495.443802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.443802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.236705 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -139.951 Base-Backbone interact. energy: 2.784 local terms energy: -139.043043 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -40.236 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -456.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059920 (E_RNA) where: Base-Base interactions energy: -332.484 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.931 local terms energy: -125.506754 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -445.210199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.210199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.321815 (E_RNA) where: Base-Base interactions energy: -332.714 where: short stacking energy: -118.440 Base-Backbone interact. energy: -1.248 local terms energy: -117.559184 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -316.052987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.052987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.269022 (E_RNA) where: Base-Base interactions energy: -225.446 where: short stacking energy: -75.376 Base-Backbone interact. energy: 4.136 local terms energy: -101.959139 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -554.653665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870230 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -153.408 Base-Backbone interact. energy: 2.939 local terms energy: -159.665658 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.927 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -555.851845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075391 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.001 local terms energy: -148.283640 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -554.523329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050277 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.244 local terms energy: -159.854928 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.826 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: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -518.145992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702899 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -143.450 Base-Backbone interact. energy: -1.051 local terms energy: -140.047807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.230 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -541.358009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832919 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.667886 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -44.617 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -518.585588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843675 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.068 local terms energy: -141.004010 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -496.286993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.286993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114660 (E_RNA) where: Base-Base interactions energy: -355.475 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.641 local terms energy: -141.999099 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -455.534899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.534899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.930869 (E_RNA) where: Base-Base interactions energy: -327.304 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.147 local terms energy: -129.480360 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -433.745465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.745465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.790322 (E_RNA) where: Base-Base interactions energy: -313.319 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.729 local terms energy: -123.741942 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 4.045 (S_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: 52 Temperature: 1.350000 Total energy: -372.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.359223 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.044 local terms energy: -115.149710 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -561.642673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748301 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -154.867 Base-Backbone interact. energy: 2.625 local terms energy: -162.414930 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -46.517 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -564.403494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872252 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.167 local terms energy: -159.306823 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -550.979648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.979648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869845 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.240 local terms energy: -145.061203 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -551.004524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214829 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.375 local terms energy: -150.368125 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -508.200305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.415204 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -137.947 Base-Backbone interact. energy: 0.419 local terms energy: -142.384551 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -41.498 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -483.039403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.039403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.954851 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.723 local terms energy: -138.864955 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.062 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -528.625263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.625263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292653 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.127 local terms energy: -149.104241 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -448.123044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.560635 (E_RNA) where: Base-Base interactions energy: -338.200 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.048 local terms energy: -116.821064 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -456.329981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.329981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914315 (E_RNA) where: Base-Base interactions energy: -336.774 where: short stacking energy: -127.125 Base-Backbone interact. energy: -0.681 local terms energy: -120.458920 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -360.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873662 (E_RNA) where: Base-Base interactions energy: -264.607 where: short stacking energy: -96.487 Base-Backbone interact. energy: 2.683 local terms energy: -105.949897 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -566.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569791 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.003 local terms energy: -162.270788 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -558.859683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045663 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -165.468 Base-Backbone interact. energy: 3.361 local terms energy: -158.832421 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -552.060802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230274 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.021 local terms energy: -146.759944 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.245 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -548.060083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297806 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.008 local terms energy: -148.475070 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -509.984933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638370 (E_RNA) where: Base-Base interactions energy: -366.067 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.859 local terms energy: -143.712558 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -471.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631173 (E_RNA) where: Base-Base interactions energy: -346.056 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.752 local terms energy: -124.822750 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -37.219 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -523.251776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.381351 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.026 local terms energy: -144.403881 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.269 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -441.652761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.652761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.350619 (E_RNA) where: Base-Base interactions energy: -333.259 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.461 local terms energy: -114.138402 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -452.268891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.268891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.838991 (E_RNA) where: Base-Base interactions energy: -327.704 where: short stacking energy: -123.297 Base-Backbone interact. energy: 2.553 local terms energy: -129.687706 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -357.381068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.381068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.735369 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -96.388 Base-Backbone interact. energy: 3.491 local terms energy: -103.895716 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -570.009798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355594 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.168 local terms energy: -168.147129 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -538.647744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206114 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -157.502 Base-Backbone interact. energy: 2.628 local terms energy: -152.242937 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -552.165030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.374896 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.043 local terms energy: -151.168882 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -536.332308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.584119 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.029 local terms energy: -143.028202 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -514.570026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.570026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893459 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.318 local terms energy: -148.569171 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -521.278401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.725852 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.028 local terms energy: -146.217012 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -477.228096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.228096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.760127 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.760 local terms energy: -121.081070 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -474.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.868803 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -129.059 Base-Backbone interact. energy: -0.137 local terms energy: -127.789194 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -36.128 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -430.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406050 (E_RNA) where: Base-Base interactions energy: -315.769 where: short stacking energy: -118.969 Base-Backbone interact. energy: -2.160 local terms energy: -123.476803 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 11.077 (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: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -361.569645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.286953 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -85.815 Base-Backbone interact. energy: 1.107 local terms energy: -112.180188 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 5.717 (S_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: -559.396133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.843312 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -159.026 Base-Backbone interact. energy: 2.633 local terms energy: -164.789126 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -561.502900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.502900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697374 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.134 local terms energy: -156.555364 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -52.078 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -550.231461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575019 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.052 local terms energy: -150.848600 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -556.946033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247504 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.732 local terms energy: -161.471035 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -550.716649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854291 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.119 local terms energy: -153.700431 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -486.408488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.408488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.850787 (E_RNA) where: Base-Base interactions energy: -358.872 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.591 local terms energy: -129.569848 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -452.385582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542540 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.152 local terms energy: -129.617292 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -472.924293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.509478 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.459 local terms energy: -134.077031 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -426.471090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.471090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.642688 (E_RNA) where: Base-Base interactions energy: -316.198 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.797 local terms energy: -120.852760 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -348.959594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.959594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.794696 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.111 local terms energy: -104.094895 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 4.835 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -554.222601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892069 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -162.405 Base-Backbone interact. energy: 2.343 local terms energy: -152.580464 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.918 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -551.642623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703666 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.032 local terms energy: -157.616076 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.061 (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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -552.098488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267185 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.013 local terms energy: -151.738663 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -553.777133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325562 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.003 local terms energy: -157.416483 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.448237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950780 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.000 local terms energy: -154.071631 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -457.207585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.207585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.712344 (E_RNA) where: Base-Base interactions energy: -339.725 where: short stacking energy: -123.920 Base-Backbone interact. energy: 1.105 local terms energy: -124.093223 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -483.757433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.757433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.248109 (E_RNA) where: Base-Base interactions energy: -356.219 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.446 local terms energy: -127.582841 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -447.795384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.795384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435471 (E_RNA) where: Base-Base interactions energy: -327.447 where: short stacking energy: -125.594 Base-Backbone interact. energy: 0.263 local terms energy: -133.251788 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 12.640 (S_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: 57 Temperature: 1.300000 Total energy: -453.719730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.719730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.554805 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.373 local terms energy: -114.788613 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -353.607065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.607065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.544916 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -90.960 Base-Backbone interact. energy: -1.417 local terms energy: -109.475428 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -558.469596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113005 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -162.127 Base-Backbone interact. energy: 3.860 local terms energy: -159.600184 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -563.104944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163176 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.006 local terms energy: -160.938791 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -561.378583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428975 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.002 local terms energy: -158.655727 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -549.163213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596148 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.001 local terms energy: -152.381795 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -541.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.721744 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.035 local terms energy: -152.258740 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.976 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -485.424801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739153 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -126.852 Base-Backbone interact. energy: 4.846 local terms energy: -140.079203 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -449.702876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.291078 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -122.372 Base-Backbone interact. energy: -1.083 local terms energy: -133.070477 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. 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: -480.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.757014 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.854 local terms energy: -135.050863 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -459.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649188 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -114.276 Base-Backbone interact. energy: 2.283 local terms energy: -136.101956 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -347.151279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.151279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.437561 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.214 local terms energy: -99.236121 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -549.763119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315714 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -156.040 Base-Backbone interact. energy: 3.467 local terms energy: -158.082043 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -569.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958537 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.002 local terms energy: -159.830256 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -558.973787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245578 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.044 local terms energy: -155.109619 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.036 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -555.123849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.123849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545541 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.147 local terms energy: -144.612636 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.345 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.201476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.201476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.471128 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.006 local terms energy: -150.663911 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -481.255031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.510484 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.285 local terms energy: -141.244397 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -460.879717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.879717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616766 (E_RNA) where: Base-Base interactions energy: -342.402 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.867 local terms energy: -121.347075 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 3.737 (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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -481.884162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.797392 (E_RNA) where: Base-Base interactions energy: -347.336 where: short stacking energy: -135.615 Base-Backbone interact. energy: -1.129 local terms energy: -134.332864 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -455.084616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.084616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460283 (E_RNA) where: Base-Base interactions energy: -332.170 where: short stacking energy: -124.099 Base-Backbone interact. energy: 3.609 local terms energy: -127.899601 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -365.560393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.449316 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -98.746 Base-Backbone interact. energy: -0.483 local terms energy: -124.714389 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -569.748040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.748040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159155 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.015 local terms energy: -161.331623 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.463 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: 60 Temperature: 0.950000 Total energy: -529.562730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.959897 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -152.784 Base-Backbone interact. energy: 3.070 local terms energy: -144.856243 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -550.206612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400919 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.006 local terms energy: -148.795966 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -48.409 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -551.826450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208744 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.014 local terms energy: -148.622941 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.116 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -486.223656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.223656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907244 (E_RNA) where: Base-Base interactions energy: -350.743 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.976 local terms energy: -137.140289 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -523.570298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.789386 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.402 local terms energy: -138.868667 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.860 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -484.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.854696 (E_RNA) where: Base-Base interactions energy: -362.301 where: short stacking energy: -141.237 Base-Backbone interact. energy: 0.561 local terms energy: -123.539580 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -448.550500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.550500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519727 (E_RNA) where: Base-Base interactions energy: -333.543 where: short stacking energy: -132.441 Base-Backbone interact. energy: 3.296 local terms energy: -125.272910 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -447.461762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.011131 (E_RNA) where: Base-Base interactions energy: -339.429 where: short stacking energy: -126.306 Base-Backbone interact. energy: -1.304 local terms energy: -111.277772 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -344.117392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.117392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.559807 (E_RNA) where: Base-Base interactions energy: -252.446 where: short stacking energy: -93.751 Base-Backbone interact. energy: 0.990 local terms energy: -101.877929 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -579.215175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506669 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.003 local terms energy: -167.297080 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -556.448339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722253 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -164.228 Base-Backbone interact. energy: 3.956 local terms energy: -152.032734 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -554.102872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249010 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.392 local terms energy: -157.791461 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -553.561344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.851934 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.003 local terms energy: -154.431550 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.399 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -494.562647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.562647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.965689 (E_RNA) where: Base-Base interactions energy: -362.380 where: short stacking energy: -140.173 Base-Backbone interact. energy: -1.633 local terms energy: -130.952434 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -39.950 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -526.266969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265669 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.568 local terms energy: -144.832955 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -498.219955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161854 (E_RNA) where: Base-Base interactions energy: -356.902 where: short stacking energy: -128.668 Base-Backbone interact. energy: 1.340 local terms energy: -143.600013 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -467.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372974 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.068 local terms energy: -138.494555 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 3.559 (S_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: 61 Temperature: 1.300000 Total energy: -446.816254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.816254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.627392 (E_RNA) where: Base-Base interactions energy: -334.021 where: short stacking energy: -122.425 Base-Backbone interact. energy: -1.077 local terms energy: -117.529234 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -343.033622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.033622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.466878 (E_RNA) where: Base-Base interactions energy: -243.891 where: short stacking energy: -86.410 Base-Backbone interact. energy: -0.288 local terms energy: -109.288587 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 10.433 (S_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: -559.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.042503 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -157.440 Base-Backbone interact. energy: 2.561 local terms energy: -163.998177 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -565.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833577 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.073 local terms energy: -160.009249 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -50.701 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -556.241399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447338 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.028 local terms energy: -151.708243 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -550.105765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.512531 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.001 local terms energy: -164.773410 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -530.549324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886124 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -144.708 Base-Backbone interact. energy: 0.344 local terms energy: -151.245268 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -491.369225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.369225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991403 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -139.691 Base-Backbone interact. energy: 0.430 local terms energy: -131.151891 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -495.438357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.438357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.397979 (E_RNA) where: Base-Base interactions energy: -358.295 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.900 local terms energy: -137.203055 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -461.735267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.735267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716985 (E_RNA) where: Base-Base interactions energy: -336.018 where: short stacking energy: -126.608 Base-Backbone interact. energy: 0.176 local terms energy: -127.875251 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -422.739675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.739675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.347869 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -112.726 Base-Backbone interact. energy: -0.274 local terms energy: -126.664883 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 2.608 (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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -344.859711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.859711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.803078 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -86.441 Base-Backbone interact. energy: -0.250 local terms energy: -105.388196 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -563.102132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417294 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -158.222 Base-Backbone interact. energy: 2.256 local terms energy: -162.937448 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -569.624731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807044 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.045 local terms energy: -164.232573 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -566.316062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.316062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.618157 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.001 local terms energy: -167.079837 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -540.122302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289667 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.002 local terms energy: -156.219939 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -562.001293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058536 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.216 local terms energy: -156.193819 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -502.110503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.110503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679698 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -133.566 Base-Backbone interact. energy: 0.491 local terms energy: -138.560827 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -475.162750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443961 (E_RNA) where: Base-Base interactions energy: -348.767 where: short stacking energy: -124.377 Base-Backbone interact. energy: 1.665 local terms energy: -128.342688 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -31.764 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -441.618576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.618576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.295362 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -121.922 Base-Backbone interact. energy: 0.202 local terms energy: -123.683642 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -451.839005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.839005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.605093 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -127.519 Base-Backbone interact. energy: 2.230 local terms energy: -128.103775 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -351.478288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.478288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.696215 (E_RNA) where: Base-Base interactions energy: -246.343 where: short stacking energy: -89.594 Base-Backbone interact. energy: -1.802 local terms energy: -113.551435 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -577.536217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.536217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584306 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.005 local terms energy: -172.385100 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -550.405783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996014 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -159.091 Base-Backbone interact. energy: 3.529 local terms energy: -154.258427 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -560.486941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009452 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.006 local terms energy: -162.289484 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.224704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467485 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.004 local terms energy: -153.456653 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -536.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782084 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.064 local terms energy: -143.523113 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -46.053 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: 64 Temperature: 1.150000 Total energy: -481.426999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.426999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.804756 (E_RNA) where: Base-Base interactions energy: -347.136 where: short stacking energy: -124.556 Base-Backbone interact. energy: 0.199 local terms energy: -135.867740 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -472.810964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.810964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633671 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -125.491 Base-Backbone interact. energy: 1.272 local terms energy: -136.005278 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -40.636 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -460.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.864218 (E_RNA) where: Base-Base interactions energy: -337.081 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.447 local terms energy: -131.336832 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -448.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.514043 (E_RNA) where: Base-Base interactions energy: -319.806 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.349 local terms energy: -130.358718 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -353.388391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.388391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.133698 (E_RNA) where: Base-Base interactions energy: -263.528 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.285 local terms energy: -100.320376 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -573.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066835 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.484 local terms energy: -160.369936 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -50.738 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -552.439626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.439626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.982047 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.346 local terms energy: -157.253806 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -539.502163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724102 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -149.192 Base-Backbone interact. energy: 2.157 local terms energy: -155.112369 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -546.542161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852814 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.004 local terms energy: -151.723534 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -536.980839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573976 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.554166 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -44.002 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: 65 Temperature: 1.150000 Total energy: -489.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542755 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.704 local terms energy: -131.091240 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -475.885437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.889355 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.552 local terms energy: -130.852964 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 5.004 (S_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: 65 Temperature: 1.250000 Total energy: -455.611314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.611314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.862133 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -122.851 Base-Backbone interact. energy: 1.094 local terms energy: -127.549070 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 2.251 (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: 65 Temperature: 1.300000 Total energy: -441.827483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.098530 (E_RNA) where: Base-Base interactions energy: -318.149 where: short stacking energy: -123.274 Base-Backbone interact. energy: 1.169 local terms energy: -129.118436 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.603 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -348.528190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.528190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.096148 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.029 local terms energy: -101.780054 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -574.617344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958714 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.018 local terms energy: -164.221565 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -569.008455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104533 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.219 local terms energy: -156.156116 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.906 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -543.596868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912132 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.007 local terms energy: -149.071436 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -545.601715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847569 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -156.040 Base-Backbone interact. energy: 3.220 local terms energy: -157.513086 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.943789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455875 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.004 local terms energy: -147.216661 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -488.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.918187 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -133.177 Base-Backbone interact. energy: -1.466 local terms energy: -140.764228 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -455.983005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.983005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.331356 (E_RNA) where: Base-Base interactions energy: -338.248 where: short stacking energy: -123.947 Base-Backbone interact. energy: 0.052 local terms energy: -121.135064 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -465.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.967263 (E_RNA) where: Base-Base interactions energy: -339.780 where: short stacking energy: -129.763 Base-Backbone interact. energy: 1.093 local terms energy: -128.280016 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -428.131385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.131385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.884465 (E_RNA) where: Base-Base interactions energy: -318.674 where: short stacking energy: -121.467 Base-Backbone interact. energy: -1.143 local terms energy: -116.067535 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 7.753 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -327.430542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.430542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.291750 (E_RNA) where: Base-Base interactions energy: -224.768 where: short stacking energy: -86.362 Base-Backbone interact. energy: -0.038 local terms energy: -113.485867 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -576.892028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128395 (E_RNA) where: Base-Base interactions energy: -408.417 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.003 local terms energy: -168.708131 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -555.539204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160180 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.000 local terms energy: -162.812857 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -48.125 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -565.632922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863015 (E_RNA) where: Base-Base interactions energy: -412.115 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.015 local terms energy: -153.732827 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.782 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -553.445572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560360 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.002 local terms energy: -147.305591 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.997 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -527.648506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585623 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -155.317 Base-Backbone interact. energy: 1.429 local terms energy: -139.789651 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -495.165901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.165901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.702491 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -126.920 Base-Backbone interact. energy: 0.611 local terms energy: -137.466481 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -474.281401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.512886 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -123.491 Base-Backbone interact. energy: -0.121 local terms energy: -129.573961 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.547 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -448.919507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.970384 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.758 local terms energy: -129.841592 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -469.580906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.580906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.257342 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.424 local terms energy: -129.275645 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -335.726710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.726710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.777960 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.081 local terms energy: -109.966434 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -576.848313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.848313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164636 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.734 local terms energy: -162.414149 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -563.003528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311718 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.078 local terms energy: -157.383015 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -556.315531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449261 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.065 local terms energy: -162.315663 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -47.294 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -540.972021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.972021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.095459 (E_RNA) where: Base-Base interactions energy: -389.374 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.080 local terms energy: -151.641649 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -45.750 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -514.398121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.908059 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.098 local terms energy: -147.488149 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -452.064659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.064659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345310 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -123.978 Base-Backbone interact. energy: 0.084 local terms energy: -121.105320 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -448.993923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.993923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.065390 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -123.045 Base-Backbone interact. energy: 0.452 local terms energy: -124.105096 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -470.818661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.818661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.390187 (E_RNA) where: Base-Base interactions energy: -341.348 where: short stacking energy: -130.362 Base-Backbone interact. energy: 0.483 local terms energy: -132.524860 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -462.039380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.066449 (E_RNA) where: Base-Base interactions energy: -332.306 where: short stacking energy: -122.647 Base-Backbone interact. energy: 0.905 local terms energy: -131.665140 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -327.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.136504 (E_RNA) where: Base-Base interactions energy: -230.519 where: short stacking energy: -92.623 Base-Backbone interact. energy: 3.453 local terms energy: -113.240440 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -564.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413727 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.003 local terms energy: -150.207106 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -567.408178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.786641 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.002 local terms energy: -160.538315 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.378 (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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -547.373591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589312 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.004 local terms energy: -147.454119 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -551.462433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617452 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.005 local terms energy: -146.222013 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -534.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.289951 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.035 local terms energy: -147.953024 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -462.507356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.507356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008181 (E_RNA) where: Base-Base interactions energy: -341.509 where: short stacking energy: -123.223 Base-Backbone interact. energy: 4.470 local terms energy: -127.968695 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -452.442914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.442914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.549210 (E_RNA) where: Base-Base interactions energy: -328.895 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.090 local terms energy: -124.564295 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -477.724378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.724378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.800072 (E_RNA) where: Base-Base interactions energy: -357.724 where: short stacking energy: -138.335 Base-Backbone interact. energy: 5.467 local terms energy: -126.542725 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -450.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.170487 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -125.842 Base-Backbone interact. energy: 1.654 local terms energy: -112.920332 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -316.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764944 (E_RNA) where: Base-Base interactions energy: -228.352 where: short stacking energy: -84.982 Base-Backbone interact. energy: -1.348 local terms energy: -95.820849 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -564.330181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.330181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574668 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.003 local terms energy: -153.869511 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.969 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: 70 Temperature: 0.950000 Total energy: -567.037984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386390 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.005 local terms energy: -163.642097 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -560.290250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482401 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.001 local terms energy: -155.322183 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -548.872014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133742 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.168 local terms energy: -160.732456 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -527.215774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533310 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.001 local terms energy: -156.155925 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -463.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.954010 (E_RNA) where: Base-Base interactions energy: -340.324 where: short stacking energy: -126.435 Base-Backbone interact. energy: 1.880 local terms energy: -131.510350 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -475.787427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523824 (E_RNA) where: Base-Base interactions energy: -340.019 where: short stacking energy: -133.899 Base-Backbone interact. energy: 3.032 local terms energy: -139.537271 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -448.155300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.155300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.406508 (E_RNA) where: Base-Base interactions energy: -316.763 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.406 local terms energy: -140.237318 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 9.251 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -444.646063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.968650 (E_RNA) where: Base-Base interactions energy: -315.104 where: short stacking energy: -115.668 Base-Backbone interact. energy: 0.131 local terms energy: -132.996248 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 3.323 (S_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: 70 Temperature: 1.350000 Total energy: -339.298031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.298031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.882656 (E_RNA) where: Base-Base interactions energy: -235.250 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.986 local terms energy: -108.646551 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -572.317577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595799 (E_RNA) where: Base-Base interactions energy: -405.563 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.313 local terms energy: -166.720438 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -564.903644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045450 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.003 local terms energy: -163.580452 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.984 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -552.930202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.492045 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.106 local terms energy: -155.535980 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -541.895272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.221949 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.137 local terms energy: -152.475473 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.181 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: 71 Temperature: 1.100000 Total energy: -544.889644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322331 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.632 local terms energy: -143.709145 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -487.524532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.647023 (E_RNA) where: Base-Base interactions energy: -349.873 where: short stacking energy: -125.670 Base-Backbone interact. energy: 0.665 local terms energy: -139.438772 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -470.766950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.565412 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -143.823 Base-Backbone interact. energy: -1.691 local terms energy: -121.756263 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -462.798997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.798997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.291180 (E_RNA) where: Base-Base interactions energy: -339.416 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.758 local terms energy: -123.117929 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -32.933 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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -433.000996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.000996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.381637 (E_RNA) where: Base-Base interactions energy: -317.737 where: short stacking energy: -117.859 Base-Backbone interact. energy: 2.661 local terms energy: -119.305429 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -349.529034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.788180 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.401 local terms energy: -94.856145 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -566.247649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565093 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -160.869485 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -561.535282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956425 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.013 local terms energy: -158.615687 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -548.102989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520985 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.003 local terms energy: -144.865672 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -545.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574882 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -153.875675 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.242 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -545.316611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.714503 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -158.706 Base-Backbone interact. energy: 0.583 local terms energy: -151.114084 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -491.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.391290 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -127.959 Base-Backbone interact. energy: -1.229 local terms energy: -144.888921 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -486.734270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371737 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -137.634 Base-Backbone interact. energy: 2.045 local terms energy: -138.172545 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -460.124875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.124875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.155439 (E_RNA) where: Base-Base interactions energy: -343.690 where: short stacking energy: -131.334 Base-Backbone interact. energy: -1.710 local terms energy: -123.755297 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 9.031 (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: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -444.129367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.129367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746891 (E_RNA) where: Base-Base interactions energy: -326.309 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.623 local terms energy: -117.815189 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -34.547 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -365.609152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.609152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464434 (E_RNA) where: Base-Base interactions energy: -275.129 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.390 local terms energy: -92.945120 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -568.187872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.267449 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.001 local terms energy: -156.458289 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -46.340 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -568.194184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946314 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.005 local terms energy: -164.783231 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -538.914298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.083482 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.176 local terms energy: -153.878425 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -549.523813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.523813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.948580 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.290 local terms energy: -160.022643 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -550.639732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722392 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.025 local terms energy: -150.347338 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -471.329049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.329049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.165443 (E_RNA) where: Base-Base interactions energy: -341.081 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.326 local terms energy: -133.411498 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -469.071852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.071852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.396373 (E_RNA) where: Base-Base interactions energy: -344.926 where: short stacking energy: -133.635 Base-Backbone interact. energy: 4.840 local terms energy: -133.310181 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -458.239516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.239516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.701152 (E_RNA) where: Base-Base interactions energy: -339.568 where: short stacking energy: -128.146 Base-Backbone interact. energy: 7.054 local terms energy: -128.186446 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -437.579212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.579212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.763629 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -118.757 Base-Backbone interact. energy: 4.664 local terms energy: -125.859400 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -356.816700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.816700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.460843 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -95.316 Base-Backbone interact. energy: 1.486 local terms energy: -109.977138 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -567.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701465 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.043 local terms energy: -161.257824 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -566.395482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.395482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546936 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.042 local terms energy: -153.192328 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -50.601 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: 74 Temperature: 1.000000 Total energy: -547.812154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723799 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -144.819 Base-Backbone interact. energy: 0.355 local terms energy: -155.556265 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.530 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -545.627577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803446 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.109 local terms energy: -152.492664 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -492.394966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.394966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.375382 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.759 local terms energy: -139.776931 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -531.975700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.975700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839333 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.002 local terms energy: -156.383198 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -476.907314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.907314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.657603 (E_RNA) where: Base-Base interactions energy: -351.612 where: short stacking energy: -136.001 Base-Backbone interact. energy: 6.357 local terms energy: -135.402937 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -446.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371902 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -130.610 Base-Backbone interact. energy: 2.572 local terms energy: -121.399298 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -440.625982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.625982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.584562 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -126.899 Base-Backbone interact. energy: -1.027 local terms energy: -131.277602 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -300.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.546435 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -79.150 Base-Backbone interact. energy: 2.080 local terms energy: -105.726990 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. 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: -573.488937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773516 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.681 local terms energy: -161.892171 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -46.695 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: 75 Temperature: 0.950000 Total energy: -565.808637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390676 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.037 local terms energy: -158.613549 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.384 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -554.910150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989938 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.290 local terms energy: -151.476876 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.076 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -537.363535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.363535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748308 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.005 local terms energy: -139.892397 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -496.798741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.798741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965473 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -127.801 Base-Backbone interact. energy: -2.054 local terms energy: -138.165298 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -501.025630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.282536 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -137.545 Base-Backbone interact. energy: 2.196 local terms energy: -133.058285 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.940 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -516.270376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.270376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243402 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.112 local terms energy: -143.864525 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -472.436411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.436411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.315016 (E_RNA) where: Base-Base interactions energy: -348.698 where: short stacking energy: -139.998 Base-Backbone interact. energy: 0.098 local terms energy: -129.714594 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -453.887984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727569 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -126.712 Base-Backbone interact. energy: 0.580 local terms energy: -126.061366 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -348.496969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.496969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.978857 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.660 local terms energy: -93.989033 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -577.152197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485364 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.244 local terms energy: -166.714400 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -547.617422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970053 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.025 local terms energy: -156.764352 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -554.767419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947469 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.003 local terms energy: -154.157150 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -47.458 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: 76 Temperature: 1.050000 Total energy: -562.926985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329362 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.130 local terms energy: -157.128215 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.036 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -510.423852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.981298 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -135.734 Base-Backbone interact. energy: 0.404 local terms energy: -146.868540 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.980 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -496.666475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.666475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.031359 (E_RNA) where: Base-Base interactions energy: -356.168 where: short stacking energy: -139.039 Base-Backbone interact. energy: -1.197 local terms energy: -141.539231 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -519.920964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.920964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277732 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.017 local terms energy: -135.958805 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -453.130358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.130358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.255127 (E_RNA) where: Base-Base interactions energy: -318.811 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.586 local terms energy: -139.857766 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -465.873269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.873269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620517 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -127.093 Base-Backbone interact. energy: 0.492 local terms energy: -125.347891 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -34.875 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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -327.054083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.054083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.790365 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -76.294 Base-Backbone interact. energy: -0.292 local terms energy: -103.470231 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -573.671324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767350 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.009 local terms energy: -169.243857 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.923 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -553.115352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.115352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372907 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.002 local terms energy: -152.944267 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -546.600265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267644 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -151.511 Base-Backbone interact. energy: 0.097 local terms energy: -154.110771 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -44.226 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -548.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791045 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.009 local terms energy: -152.119495 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -498.815083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.815083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663296 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -135.340 Base-Backbone interact. energy: 0.293 local terms energy: -139.042651 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -523.791782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977168 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.001 local terms energy: -136.574577 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -44.941 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -498.813373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.813373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.303976 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -135.015 Base-Backbone interact. energy: 0.809 local terms energy: -142.778759 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -471.804640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.804640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.622467 (E_RNA) where: Base-Base interactions energy: -351.892 where: short stacking energy: -132.068 Base-Backbone interact. energy: 1.616 local terms energy: -124.347265 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -436.463227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.463227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.288030 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -121.625 Base-Backbone interact. energy: 0.041 local terms energy: -121.726019 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -360.967093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.967093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.766642 (E_RNA) where: Base-Base interactions energy: -249.062 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.557 local terms energy: -120.147430 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 8.800 (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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -567.068863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.068863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256046 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.683 local terms energy: -155.720647 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -562.199423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400514 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.006 local terms energy: -152.734126 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -558.341209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600402 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.001 local terms energy: -162.311439 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -545.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594888 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -159.241 Base-Backbone interact. energy: 0.367 local terms energy: -151.882078 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -42.777 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -527.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937019 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.080 local terms energy: -153.407353 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -491.628560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.023660 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.661 local terms energy: -134.230559 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -490.334787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.334787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.089806 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -130.447 Base-Backbone interact. energy: -1.084 local terms energy: -130.502413 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.431 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -449.208266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271007 (E_RNA) where: Base-Base interactions energy: -323.353 where: short stacking energy: -119.820 Base-Backbone interact. energy: 0.123 local terms energy: -128.040591 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -434.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.463785 (E_RNA) where: Base-Base interactions energy: -316.381 where: short stacking energy: -121.407 Base-Backbone interact. energy: -1.212 local terms energy: -126.474165 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -340.300227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.300227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.781084 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.320 local terms energy: -114.842959 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -570.897843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023694 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -160.030980 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -562.396203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.396203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.891283 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -153.306280 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -561.764342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385763 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.300 local terms energy: -165.013271 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -532.835848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906199 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.002 local terms energy: -152.262976 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -523.338624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149305 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -147.005 Base-Backbone interact. energy: 0.288 local terms energy: -142.877763 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -494.085872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.085872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.520234 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.460 local terms energy: -130.265754 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.142 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -485.645453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.645453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222534 (E_RNA) where: Base-Base interactions energy: -354.775 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.535 local terms energy: -132.342093 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 1.577 (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: 79 Temperature: 1.250000 Total energy: -464.246310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.922061 (E_RNA) where: Base-Base interactions energy: -334.811 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.963 local terms energy: -130.300018 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.676 (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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -412.945752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.945752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.985838 (E_RNA) where: Base-Base interactions energy: -308.090 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.536 local terms energy: -110.924806 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -362.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.359084 (E_RNA) where: Base-Base interactions energy: -263.052 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.258 local terms energy: -103.049152 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 3.793 (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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -572.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985689 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.296 local terms energy: -162.331323 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -558.501801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.826184 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.030 local terms energy: -155.616133 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.103 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -549.587505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696154 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.219116 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -551.448438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652636 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.002 local terms energy: -149.139339 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -512.252333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.428878 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.939 local terms energy: -143.571224 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.913 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -514.070688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.070688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.492308 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.020 local terms energy: -145.917103 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -485.752828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.752828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.389012 (E_RNA) where: Base-Base interactions energy: -342.296 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.966 local terms energy: -143.175428 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -468.995078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.995078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.095237 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -119.290 Base-Backbone interact. energy: -1.202 local terms energy: -125.264010 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -431.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.128060 (E_RNA) where: Base-Base interactions energy: -312.586 where: short stacking energy: -119.037 Base-Backbone interact. energy: 0.033 local terms energy: -127.112810 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -393.508714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.508714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.318526 (E_RNA) where: Base-Base interactions energy: -289.345 where: short stacking energy: -111.278 Base-Backbone interact. energy: 2.272 local terms energy: -112.245040 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -573.880862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079386 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.078 local terms energy: -162.867449 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -566.833426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888854 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.005 local terms energy: -155.402139 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -561.445501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.696698 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.009 local terms energy: -153.525042 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -555.072528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333290 (E_RNA) where: Base-Base interactions energy: -395.877 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.069 local terms energy: -159.387822 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -490.250326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.250326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928553 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -135.851 Base-Backbone interact. energy: 4.444 local terms energy: -140.253009 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -474.268463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.268463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.589951 (E_RNA) where: Base-Base interactions energy: -342.300 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.152 local terms energy: -132.798343 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -491.039108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752130 (E_RNA) where: Base-Base interactions energy: -355.302 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.266 local terms energy: -137.184256 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 1.713 (S_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: 81 Temperature: 1.250000 Total energy: -457.239854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.239854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187265 (E_RNA) where: Base-Base interactions energy: -328.959 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.369 local terms energy: -130.859335 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -439.629234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.629234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.092280 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -122.852 Base-Backbone interact. energy: 4.623 local terms energy: -120.451293 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -416.818183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.818183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.779072 (E_RNA) where: Base-Base interactions energy: -313.088 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.645 local terms energy: -108.046532 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -570.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329270 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.066 local terms energy: -161.973112 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.731 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -564.116212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319189 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.000 local terms energy: -159.906400 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -569.995931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503589 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.042 local terms energy: -170.767720 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.889 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -553.477512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720527 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.054 local terms energy: -155.748364 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -493.656051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.656051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.247078 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -132.765 Base-Backbone interact. energy: 0.023 local terms energy: -143.319154 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -497.609741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870567 (E_RNA) where: Base-Base interactions energy: -348.912 where: short stacking energy: -135.686 Base-Backbone interact. energy: 1.536 local terms energy: -151.495014 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -502.825663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.825663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.457477 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -138.465 Base-Backbone interact. energy: -0.102 local terms energy: -143.971810 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -457.172774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.172774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.919858 (E_RNA) where: Base-Base interactions energy: -339.824 where: short stacking energy: -130.282 Base-Backbone interact. energy: -0.781 local terms energy: -120.315132 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -421.450115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.450115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.658324 (E_RNA) where: Base-Base interactions energy: -307.867 where: short stacking energy: -111.545 Base-Backbone interact. energy: 2.021 local terms energy: -118.812564 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -422.970083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.970083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.467582 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.309 local terms energy: -124.558274 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 2.497 (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: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -575.646099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054046 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.196 local terms energy: -162.525789 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -579.628262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714953 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.053 local terms energy: -174.843010 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -554.568930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773324 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.292 local terms energy: -159.371224 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -554.300323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.300323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523670 (E_RNA) where: Base-Base interactions energy: -395.131 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.391598 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -46.935 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: 83 Temperature: 1.100000 Total energy: -501.317556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779148 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -144.760 Base-Backbone interact. energy: 0.085 local terms energy: -141.633662 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 6.462 (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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -514.757471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.350972 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.100 local terms energy: -139.956711 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -484.499587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.499587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.362238 (E_RNA) where: Base-Base interactions energy: -345.161 where: short stacking energy: -131.295 Base-Backbone interact. energy: 0.062 local terms energy: -142.263457 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 2.863 (S_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: 83 Temperature: 1.250000 Total energy: -420.939083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.939083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.802882 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -103.043 Base-Backbone interact. energy: 0.122 local terms energy: -112.169168 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -453.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.919330 (E_RNA) where: Base-Base interactions energy: -327.042 where: short stacking energy: -124.265 Base-Backbone interact. energy: 0.328 local terms energy: -131.204463 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 4.860 (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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -417.163897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.163897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.575850 (E_RNA) where: Base-Base interactions energy: -289.676 where: short stacking energy: -116.942 Base-Backbone interact. energy: 0.122 local terms energy: -130.021290 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -571.196464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360949 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.244 local terms energy: -161.755629 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.865 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -562.712940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786677 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.002 local terms energy: -153.054116 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -554.086043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.086043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610783 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -145.635182 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.253 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -544.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427813 (E_RNA) where: Base-Base interactions energy: -386.102 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.298 local terms energy: -158.027817 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -517.495223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.484388 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -143.250 Base-Backbone interact. energy: 0.449 local terms energy: -146.206697 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -483.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665698 (E_RNA) where: Base-Base interactions energy: -354.806 where: short stacking energy: -134.705 Base-Backbone interact. energy: 0.090 local terms energy: -129.949330 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -493.357274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.357274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.479130 (E_RNA) where: Base-Base interactions energy: -351.503 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.767 local terms energy: -145.208659 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -443.922667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.922667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.509246 (E_RNA) where: Base-Base interactions energy: -319.869 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.524 local terms energy: -129.116036 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -460.488076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.488076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.644044 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -126.372 Base-Backbone interact. energy: 0.168 local terms energy: -131.603453 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -413.119773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.119773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.887649 (E_RNA) where: Base-Base interactions energy: -300.820 where: short stacking energy: -107.615 Base-Backbone interact. energy: 0.344 local terms energy: -114.411332 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -30.192 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -575.354477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426442 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.020 local terms energy: -164.430088 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -47.263 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: 85 Temperature: 0.950000 Total energy: -571.493081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282841 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.114 local terms energy: -165.126023 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -52.102 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: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -555.848822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.848822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858013 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.213 local terms energy: -143.197083 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -552.698924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898399 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.182 local terms energy: -155.306478 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -517.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.336174 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.149 local terms energy: -128.948511 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -482.803892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.803892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883084 (E_RNA) where: Base-Base interactions energy: -344.423 where: short stacking energy: -132.162 Base-Backbone interact. energy: 1.083 local terms energy: -143.543540 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 4.079 (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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -485.675119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.675119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.178138 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -138.886 Base-Backbone interact. energy: 0.511 local terms energy: -132.077652 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.516 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -458.767807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.767807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442815 (E_RNA) where: Base-Base interactions energy: -345.512 where: short stacking energy: -124.211 Base-Backbone interact. energy: 0.794 local terms energy: -116.950524 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -448.095909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.095909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.670951 (E_RNA) where: Base-Base interactions energy: -330.251 where: short stacking energy: -128.715 Base-Backbone interact. energy: 3.414 local terms energy: -123.833992 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -424.200212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.200212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.202591 (E_RNA) where: Base-Base interactions energy: -303.787 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.325 local terms energy: -123.090792 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -580.182420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239002 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.469 local terms energy: -166.922502 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.675180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868346 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.280 local terms energy: -155.453035 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -562.659881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915159 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -152.987 Base-Backbone interact. energy: 0.046 local terms energy: -162.450854 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -46.986 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -546.194709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515348 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.160 local terms energy: -147.582328 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -524.050249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.050249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930451 (E_RNA) where: Base-Base interactions energy: -371.720 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.100 local terms energy: -155.110982 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -468.379220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.379220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783073 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -127.382 Base-Backbone interact. energy: 3.377 local terms energy: -139.305923 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 2.404 (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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -486.269917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.269917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359992 (E_RNA) where: Base-Base interactions energy: -349.115 where: short stacking energy: -135.811 Base-Backbone interact. energy: -1.083 local terms energy: -139.162015 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -36.137 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -472.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.487343 (E_RNA) where: Base-Base interactions energy: -350.680 where: short stacking energy: -130.388 Base-Backbone interact. energy: 0.977 local terms energy: -124.784347 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -419.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.490028 (E_RNA) where: Base-Base interactions energy: -301.910 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.165 local terms energy: -120.414984 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -415.055259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.055259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.241045 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.014 local terms energy: -120.000847 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -569.272647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.272647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707407 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.000 local terms energy: -165.422482 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -564.277246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.373704 (E_RNA) where: Base-Base interactions energy: -400.796 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.576 local terms energy: -163.001368 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -48.491 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -566.946975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229445 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -160.843035 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -545.421430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.421430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574998 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.280 local terms energy: -151.609309 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -522.435790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.435790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580350 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.538 local terms energy: -146.899479 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -42.067 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -480.872844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.872844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386136 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -128.035 Base-Backbone interact. energy: -1.847 local terms energy: -128.535726 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -481.475999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.475999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.251946 (E_RNA) where: Base-Base interactions energy: -351.335 where: short stacking energy: -138.405 Base-Backbone interact. energy: 3.578 local terms energy: -136.495226 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 2.776 (S_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: 87 Temperature: 1.250000 Total energy: -461.920349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211575 (E_RNA) where: Base-Base interactions energy: -332.829 where: short stacking energy: -122.590 Base-Backbone interact. energy: -1.079 local terms energy: -130.303564 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -429.899645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.899645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165521 (E_RNA) where: Base-Base interactions energy: -312.385 where: short stacking energy: -114.042 Base-Backbone interact. energy: 0.544 local terms energy: -119.323778 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -428.877488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.877488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.320542 (E_RNA) where: Base-Base interactions energy: -312.473 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.035 local terms energy: -121.813381 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 5.443 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -583.949704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147817 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.001 local terms energy: -163.112930 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -561.723237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041426 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.069 local terms energy: -154.026562 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -550.595774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958770 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.009 local terms energy: -149.270617 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -550.503686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860259 (E_RNA) where: Base-Base interactions energy: -398.296 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.004 local terms energy: -152.560742 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.703 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -521.767432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.758452 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -145.543 Base-Backbone interact. energy: 0.937 local terms energy: -147.395917 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -478.959755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.959755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.083000 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -128.845 Base-Backbone interact. energy: -2.176 local terms energy: -127.472211 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -495.944498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349939 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.492 local terms energy: -133.393505 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -464.514356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.334314 (E_RNA) where: Base-Base interactions energy: -352.381 where: short stacking energy: -132.952 Base-Backbone interact. energy: 6.890 local terms energy: -119.843289 where: bonds (distance) C4'-P energy: -9.182 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -412.567669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.567669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.150877 (E_RNA) where: Base-Base interactions energy: -291.614 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.501 local terms energy: -131.035902 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -418.697970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.697970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.941230 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.079 local terms energy: -112.615267 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -574.223498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350404 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.583 local terms energy: -154.958312 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -557.408154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612629 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.007 local terms energy: -158.981085 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -553.258988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349685 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.034 local terms energy: -154.407517 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.829 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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -548.485415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741027 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.158 local terms energy: -146.960537 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -532.219019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287555 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.079 local terms energy: -145.310189 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -481.113081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.113081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450672 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.544 local terms energy: -140.465243 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -492.268007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.261583 (E_RNA) where: Base-Base interactions energy: -361.060 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.159 local terms energy: -132.042442 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -468.115423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.115423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.552898 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.339 local terms energy: -131.862396 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -426.641748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.641748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.545757 (E_RNA) where: Base-Base interactions energy: -310.293 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.734 local terms energy: -118.518872 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -436.088426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.088426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.356707 (E_RNA) where: Base-Base interactions energy: -315.348 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.298 local terms energy: -123.711051 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -572.949956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.949956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116852 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.002 local terms energy: -159.595246 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -565.393579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585340 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.698949 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -560.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316754 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.054 local terms energy: -163.075112 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -545.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988893 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.284 local terms energy: -159.512902 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -535.972050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.186749 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.336 local terms energy: -146.869341 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.215 (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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -497.418892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.418892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.569480 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -145.224 Base-Backbone interact. energy: -1.280 local terms energy: -122.286100 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -484.436179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.436179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959417 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.206 local terms energy: -130.517017 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -441.936762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.936762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137337 (E_RNA) where: Base-Base interactions energy: -326.522 where: short stacking energy: -131.908 Base-Backbone interact. energy: 1.175 local terms energy: -125.504991 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -439.106918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.112224 (E_RNA) where: Base-Base interactions energy: -315.398 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.256 local terms energy: -127.582802 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -438.573526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.573526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.472705 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -121.249 Base-Backbone interact. energy: 0.141 local terms energy: -124.274837 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -568.702136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919604 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.000 local terms energy: -163.465903 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.072 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -559.093016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.453785 (E_RNA) where: Base-Base interactions energy: -398.093 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.924 local terms energy: -160.436896 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -576.220153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456107 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.169 local terms energy: -163.248791 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.109 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -555.600416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.125107 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.006 local terms energy: -165.089087 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -542.841282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007564 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.047 local terms energy: -149.043804 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -473.610131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513692 (E_RNA) where: Base-Base interactions energy: -339.421 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.591 local terms energy: -135.502507 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -474.245743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.245743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.929628 (E_RNA) where: Base-Base interactions energy: -341.056 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.492 local terms energy: -138.382258 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -449.932065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.320025 (E_RNA) where: Base-Base interactions energy: -321.177 where: short stacking energy: -121.904 Base-Backbone interact. energy: 1.018 local terms energy: -132.440032 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -467.484471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.484471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.250483 (E_RNA) where: Base-Base interactions energy: -336.664 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.908 local terms energy: -130.678516 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.788 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: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -407.906013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.906013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.818522 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -101.421 Base-Backbone interact. energy: 0.389 local terms energy: -121.651172 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -574.109727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284933 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.002 local terms energy: -163.413613 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -47.977 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: 92 Temperature: 0.950000 Total energy: -563.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264676 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.042 local terms energy: -155.647223 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -553.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834152 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.035 local terms energy: -162.069166 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -541.656644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005522 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.313 local terms energy: -148.674783 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -539.646559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877681 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.009 local terms energy: -147.256215 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -483.293652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.771512 (E_RNA) where: Base-Base interactions energy: -353.914 where: short stacking energy: -133.181 Base-Backbone interact. energy: 1.606 local terms energy: -135.526735 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -464.329377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.329377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.935301 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -134.637 Base-Backbone interact. energy: 2.710 local terms energy: -121.280009 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -464.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.876301 (E_RNA) where: Base-Base interactions energy: -345.999 where: short stacking energy: -126.181 Base-Backbone interact. energy: 1.553 local terms energy: -121.429981 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -415.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.125952 (E_RNA) where: Base-Base interactions energy: -300.054 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.563 local terms energy: -117.583692 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -445.567787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.567787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.430644 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -125.242 Base-Backbone interact. energy: 0.939 local terms energy: -126.933750 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -575.671879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.671879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875476 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.007 local terms energy: -167.954015 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -563.710399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061446 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.006 local terms energy: -165.769375 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -566.418550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.418550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566663 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.279 local terms energy: -159.981087 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -555.982090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055411 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.169 local terms energy: -162.827903 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.514 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: 93 Temperature: 1.100000 Total energy: -540.092083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.440104 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.080 local terms energy: -147.104043 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -469.232303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.232303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.979374 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.143 local terms energy: -134.829542 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -473.431694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.431694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.200637 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -135.606 Base-Backbone interact. energy: -1.666 local terms energy: -124.354738 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -425.383644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.383644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.773923 (E_RNA) where: Base-Base interactions energy: -304.612 where: short stacking energy: -105.756 Base-Backbone interact. energy: 1.480 local terms energy: -123.641246 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -440.250894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.250894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035878 (E_RNA) where: Base-Base interactions energy: -320.694 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.666 local terms energy: -122.812875 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -438.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.573085 (E_RNA) where: Base-Base interactions energy: -312.094 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.547 local terms energy: -127.931703 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -576.369207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608773 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.019 local terms energy: -168.947332 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -556.815101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541544 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.283 local terms energy: -152.567322 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -562.460467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.460467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525562 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.011 local terms energy: -163.648483 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -550.489279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888392 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.595 local terms energy: -149.119815 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -47.309 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -552.299682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411512 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.002 local terms energy: -152.441040 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -44.812 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -471.408870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.408870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549282 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.302 local terms energy: -132.827086 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -482.591878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.591878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473998 (E_RNA) where: Base-Base interactions energy: -350.667 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.069 local terms energy: -132.875823 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -437.744724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.744724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.032400 (E_RNA) where: Base-Base interactions energy: -315.003 where: short stacking energy: -113.118 Base-Backbone interact. energy: 0.913 local terms energy: -126.941772 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -439.564139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.564139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.027631 (E_RNA) where: Base-Base interactions energy: -326.183 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.404 local terms energy: -115.440797 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -458.266176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.935573 (E_RNA) where: Base-Base interactions energy: -346.800 where: short stacking energy: -132.467 Base-Backbone interact. energy: 1.595 local terms energy: -113.730977 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -34.067 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -568.619578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872742 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.007 local terms energy: -162.523161 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -565.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981069 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.164 local terms energy: -154.178847 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -558.408316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675734 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.242 local terms energy: -161.165420 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -549.074785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381260 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.131 local terms energy: -158.365778 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -549.593871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159829 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.052 local terms energy: -157.661211 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.557 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -479.426917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.426917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.832237 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -129.940 Base-Backbone interact. energy: -1.056 local terms energy: -132.544308 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -35.916 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -463.742493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.742493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.884393 (E_RNA) where: Base-Base interactions energy: -334.554 where: short stacking energy: -124.066 Base-Backbone interact. energy: 0.809 local terms energy: -132.140035 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -434.872927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.872927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.995064 (E_RNA) where: Base-Base interactions energy: -320.600 where: short stacking energy: -120.898 Base-Backbone interact. energy: 1.634 local terms energy: -118.029155 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.858 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -465.582407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.582407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.305968 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -134.889 Base-Backbone interact. energy: 2.077 local terms energy: -135.381122 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -448.501562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.758518 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -125.717 Base-Backbone interact. energy: 1.081 local terms energy: -119.380086 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -570.561457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949682 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.290 local terms energy: -155.873528 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -561.355475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536607 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.578 local terms energy: -164.032339 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.635 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -553.461187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532207 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.010 local terms energy: -159.340243 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -560.492105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.492105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593001 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.630 local terms energy: -150.916230 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -46.813 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -537.504539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664652 (E_RNA) where: Base-Base interactions energy: -387.293 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.424 local terms energy: -149.947343 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -485.892438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820122 (E_RNA) where: Base-Base interactions energy: -351.923 where: short stacking energy: -132.377 Base-Backbone interact. energy: 0.250 local terms energy: -139.147155 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -437.847334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.847334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.879505 (E_RNA) where: Base-Base interactions energy: -318.980 where: short stacking energy: -120.884 Base-Backbone interact. energy: 4.136 local terms energy: -129.035146 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -456.642230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.642230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.596822 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -128.371 Base-Backbone interact. energy: 3.041 local terms energy: -131.566716 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -467.555101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.555101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.201131 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.626 local terms energy: -118.993109 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -455.103163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.103163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.016080 (E_RNA) where: Base-Base interactions energy: -334.577 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.202 local terms energy: -122.237586 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -572.373019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737025 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.013 local terms energy: -166.005256 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -573.347293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630027 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.308 local terms energy: -164.431389 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -559.800541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.800541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114747 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.159 local terms energy: -152.556497 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -46.675 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: 97 Temperature: 1.050000 Total energy: -559.663404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.688265 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.001 local terms energy: -159.246417 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -545.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498749 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.000 local terms energy: -153.154368 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.011 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -497.936119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.936119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.362191 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -134.086 Base-Backbone interact. energy: 1.174 local terms energy: -140.408728 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -37.336 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -429.365962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.365962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792525 (E_RNA) where: Base-Base interactions energy: -311.542 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.207 local terms energy: -118.044040 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -26.403 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -454.789414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.789414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.377808 (E_RNA) where: Base-Base interactions energy: -329.720 where: short stacking energy: -118.983 Base-Backbone interact. energy: -2.017 local terms energy: -129.640806 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -457.378108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.378108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.463262 (E_RNA) where: Base-Base interactions energy: -338.156 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.381 local terms energy: -119.925709 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -32.530 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -464.781893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.781893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.607970 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -124.621 Base-Backbone interact. energy: 0.905 local terms energy: -131.733084 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -575.788880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894960 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.066 local terms energy: -164.238150 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -567.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258855 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.127 local terms energy: -165.128888 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -553.230699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.230699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597836 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.042 local terms energy: -160.403634 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.300936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.300936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658045 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.582 local terms energy: -158.560747 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.215 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -480.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081322 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -130.222 Base-Backbone interact. energy: 0.334 local terms energy: -128.209131 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.242 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -530.899678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.899678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.155447 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.045 local terms energy: -142.870716 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -456.893068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.893068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.051909 (E_RNA) where: Base-Base interactions energy: -334.400 where: short stacking energy: -123.978 Base-Backbone interact. energy: 0.005 local terms energy: -124.656976 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -461.873180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874454 (E_RNA) where: Base-Base interactions energy: -336.500 where: short stacking energy: -123.995 Base-Backbone interact. energy: 3.787 local terms energy: -135.161324 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -459.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.782848 (E_RNA) where: Base-Base interactions energy: -331.050 where: short stacking energy: -122.289 Base-Backbone interact. energy: -1.574 local terms energy: -127.158933 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -30.296 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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -475.468360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.468360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.104933 (E_RNA) where: Base-Base interactions energy: -340.511 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.397 local terms energy: -136.196855 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -569.090282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228307 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.002 local terms energy: -159.843164 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.138 (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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -564.127364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.127364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482187 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.041 local terms energy: -161.070506 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -555.047437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.517289 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.010 local terms energy: -155.706362 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -552.339675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549215 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.201 local terms energy: -156.170476 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -508.693068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947857 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.496 local terms energy: -135.450950 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -544.287606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472696 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.001 local terms energy: -149.802386 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -450.836585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.836585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.299930 (E_RNA) where: Base-Base interactions energy: -321.708 where: short stacking energy: -120.290 Base-Backbone interact. energy: 1.004 local terms energy: -131.595867 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 1.463 (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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -457.175083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.175083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121327 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.374 local terms energy: -115.890944 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -458.458135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.458135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.834278 (E_RNA) where: Base-Base interactions energy: -332.867 where: short stacking energy: -127.708 Base-Backbone interact. energy: -0.295 local terms energy: -126.672673 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -451.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.290800 (E_RNA) where: Base-Base interactions energy: -331.608 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.723 local terms energy: -119.959915 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.249 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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -571.495789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250036 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.070 local terms energy: -164.239785 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.754 (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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -561.566243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765876 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.007 local terms energy: -151.161056 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -560.526790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.526790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830885 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.026 local terms energy: -155.219183 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.304 (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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -540.266975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.682180 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.002 local terms energy: -143.528526 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -46.361 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -551.773082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009249 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.006 local terms energy: -158.100334 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -499.771318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.160764 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.112 local terms energy: -131.818935 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -468.496618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.053366 (E_RNA) where: Base-Base interactions energy: -333.005 where: short stacking energy: -124.059 Base-Backbone interact. energy: 0.730 local terms energy: -139.778197 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -35.916 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -484.896042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.731054 (E_RNA) where: Base-Base interactions energy: -364.870 where: short stacking energy: -139.699 Base-Backbone interact. energy: 0.741 local terms energy: -123.060339 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -432.026030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.026030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.007920 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -129.255 Base-Backbone interact. energy: 0.893 local terms energy: -113.586658 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -454.687259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.687259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.226456 (E_RNA) where: Base-Base interactions energy: -328.144 where: short stacking energy: -112.089 Base-Backbone interact. energy: 2.094 local terms energy: -129.176830 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -32.329 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -568.291797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464335 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.030 local terms energy: -157.104827 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -566.262738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575920 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.004 local terms energy: -159.224986 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -569.087518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286738 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.062 local terms energy: -161.381449 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -534.849760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039127 (E_RNA) where: Base-Base interactions energy: -385.692 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.016 local terms energy: -149.331862 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -540.796387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033960 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.042 local terms energy: -145.763510 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -485.272882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.272882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.511760 (E_RNA) where: Base-Base interactions energy: -355.708 where: short stacking energy: -131.520 Base-Backbone interact. energy: 0.214 local terms energy: -130.017532 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -36.878 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -460.802161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.802161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386644 (E_RNA) where: Base-Base interactions energy: -341.475 where: short stacking energy: -130.558 Base-Backbone interact. energy: -0.087 local terms energy: -120.932677 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -449.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.473620 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.744 local terms energy: -119.553050 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -447.283511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.283511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.923108 (E_RNA) where: Base-Base interactions energy: -327.252 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.896 local terms energy: -123.444961 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -457.299138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.299138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.635397 (E_RNA) where: Base-Base interactions energy: -335.869 where: short stacking energy: -118.880 Base-Backbone interact. energy: 3.251 local terms energy: -125.017593 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -31.066 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -561.328555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509814 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.019 local terms energy: -153.545909 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -563.516623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.926049 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.003 local terms energy: -160.946910 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -552.665419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915099 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.364 local terms energy: -147.625456 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -561.492698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559373 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.001 local terms energy: -154.397887 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -532.179810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.282431 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.006 local terms energy: -152.083275 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -489.327392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.884110 (E_RNA) where: Base-Base interactions energy: -344.520 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.366 local terms energy: -145.997979 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -473.805270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.805270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.359462 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.247 local terms energy: -132.673916 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -453.036033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.036033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.719633 (E_RNA) where: Base-Base interactions energy: -332.193 where: short stacking energy: -123.134 Base-Backbone interact. energy: 6.757 local terms energy: -132.283151 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -465.389057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105983 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -125.392 Base-Backbone interact. energy: 2.645 local terms energy: -125.812817 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.946 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -457.322190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.322190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.948110 (E_RNA) where: Base-Base interactions energy: -331.812 where: short stacking energy: -121.430 Base-Backbone interact. energy: 1.547 local terms energy: -129.359089 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -575.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963082 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.029 local terms energy: -165.122174 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -566.242081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650084 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.022 local terms energy: -155.747679 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -554.187291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.291777 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.301 local terms energy: -154.571620 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.492 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -546.624447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717476 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.477 local terms energy: -148.639744 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.771 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -551.845723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974388 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.002 local terms energy: -158.251951 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -464.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.181480 (E_RNA) where: Base-Base interactions energy: -349.729 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.797 local terms energy: -121.039891 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -480.552915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.552915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027915 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -130.090 Base-Backbone interact. energy: 1.755 local terms energy: -132.977593 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -460.351898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.351898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213417 (E_RNA) where: Base-Base interactions energy: -341.521 where: short stacking energy: -128.486 Base-Backbone interact. energy: 2.338 local terms energy: -122.030434 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -450.759059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.759059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.425672 (E_RNA) where: Base-Base interactions energy: -320.947 where: short stacking energy: -116.992 Base-Backbone interact. energy: 2.896 local terms energy: -135.374913 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 2.667 (S_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: 103 Temperature: 1.350000 Total energy: -460.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.805982 (E_RNA) where: Base-Base interactions energy: -335.335 where: short stacking energy: -119.456 Base-Backbone interact. energy: -1.059 local terms energy: -124.411863 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.431 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -578.644958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091201 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.157 local terms energy: -172.910500 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.936 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -568.653748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.718092 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -159.577 Base-Backbone interact. energy: 2.423 local terms energy: -164.863701 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.512 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -556.904862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402401 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.022 local terms energy: -155.641223 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -546.644776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910462 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.012 local terms energy: -150.078175 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -45.444 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -552.098189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.098189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667488 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.042 local terms energy: -150.745140 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -480.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.108604 (E_RNA) where: Base-Base interactions energy: -343.229 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.697 local terms energy: -139.182252 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -487.495771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.495771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.469148 (E_RNA) where: Base-Base interactions energy: -352.854 where: short stacking energy: -129.184 Base-Backbone interact. energy: -1.256 local terms energy: -134.358517 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -440.612477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.612477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.858576 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -124.499 Base-Backbone interact. energy: 0.151 local terms energy: -119.056982 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 3.246 (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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -445.714061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.714061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.758709 (E_RNA) where: Base-Base interactions energy: -330.433 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.477 local terms energy: -117.848775 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 3.045 (S_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: 104 Temperature: 1.350000 Total energy: -404.073822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.073822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.779726 (E_RNA) where: Base-Base interactions energy: -305.877 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.316 local terms energy: -98.587023 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -577.510022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560317 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.024 local terms energy: -162.539228 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -569.994508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159977 (E_RNA) where: Base-Base interactions energy: -403.760 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.025 local terms energy: -167.072748 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -555.193427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271202 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.134 local terms energy: -150.618630 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -545.900082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207792 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.002 local terms energy: -153.417836 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.100 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -546.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491646 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.022 local terms energy: -151.133287 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.026 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -491.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.066465 (E_RNA) where: Base-Base interactions energy: -356.570 where: short stacking energy: -129.905 Base-Backbone interact. energy: -1.058 local terms energy: -134.438587 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -457.206464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.206464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.646440 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -122.158 Base-Backbone interact. energy: 0.445 local terms energy: -125.777852 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -463.173962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.173962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.001153 (E_RNA) where: Base-Base interactions energy: -340.691 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.053 local terms energy: -123.256707 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -35.017 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -442.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.056993 (E_RNA) where: Base-Base interactions energy: -333.361 where: short stacking energy: -126.384 Base-Backbone interact. energy: 0.656 local terms energy: -110.352376 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -31.400 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: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -431.639915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.639915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.431144 (E_RNA) where: Base-Base interactions energy: -309.966 where: short stacking energy: -110.249 Base-Backbone interact. energy: 1.406 local terms energy: -127.870621 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -570.356074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393333 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.007 local terms energy: -155.072204 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.545 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -565.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814804 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.001 local terms energy: -166.819548 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -560.924568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.272491 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.044 local terms energy: -157.262684 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -557.563567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783836 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.584 local terms energy: -156.916701 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.266 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -543.532050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216351 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.005 local terms energy: -142.156705 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -497.138660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.138660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.418065 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -142.545 Base-Backbone interact. energy: 1.388 local terms energy: -137.302459 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -477.378615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.378615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.468404 (E_RNA) where: Base-Base interactions energy: -347.518 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.979 local terms energy: -130.971283 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -463.602660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.602660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.831352 (E_RNA) where: Base-Base interactions energy: -341.641 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.450 local terms energy: -125.898845 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -447.125295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.125295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.193732 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -120.865 Base-Backbone interact. energy: 0.371 local terms energy: -125.162261 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -434.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.779751 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -116.823 Base-Backbone interact. energy: 3.776 local terms energy: -114.197809 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -568.857941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988194 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.001 local terms energy: -166.310910 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -564.885039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137207 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.012 local terms energy: -164.546105 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -566.811956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996960 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -155.676682 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -545.483568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660219 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.299 local terms energy: -156.716538 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -46.236 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -539.241555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000201 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.005 local terms energy: -148.621192 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -490.989356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.989356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.596464 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -140.343 Base-Backbone interact. energy: 2.154 local terms energy: -123.589786 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -478.868141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.868141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.451797 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.459 local terms energy: -127.005391 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -31.944 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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -443.876540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.876540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.040814 (E_RNA) where: Base-Base interactions energy: -332.304 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.380 local terms energy: -113.169613 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -448.672855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.672855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.841491 (E_RNA) where: Base-Base interactions energy: -330.372 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.275 local terms energy: -119.194921 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -407.086034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.086034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.722631 (E_RNA) where: Base-Base interactions energy: -294.556 where: short stacking energy: -103.882 Base-Backbone interact. energy: 0.441 local terms energy: -114.607965 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -560.402831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612566 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.042 local terms energy: -160.987410 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -565.949689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.055906 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -160.722 Base-Backbone interact. energy: 0.055 local terms energy: -163.819883 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -549.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723255 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.630 local terms energy: -153.296180 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -540.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719551 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.004 local terms energy: -152.278152 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -548.829765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.829765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043739 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.486 local terms energy: -151.817165 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.244 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -503.526359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.758207 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.236 local terms energy: -133.504086 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -483.884959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.884959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.382742 (E_RNA) where: Base-Base interactions energy: -351.425 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.084 local terms energy: -132.873910 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -444.379778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.379778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.279623 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.458 local terms energy: -118.702663 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -453.555627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.555627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.429580 (E_RNA) where: Base-Base interactions energy: -329.217 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.136 local terms energy: -125.076368 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -438.062848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.062848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.590850 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.024 local terms energy: -132.988622 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 5.528 (S_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: 109 Temperature: 0.900000 Total energy: -577.811311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.811311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925066 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -165.668 Base-Backbone interact. energy: 0.201 local terms energy: -164.488644 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.114 (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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -557.146876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279490 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.198 local terms energy: -150.342356 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -562.003025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703018 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.032 local terms energy: -161.026293 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -557.273548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560218 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.216 local terms energy: -151.139664 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -542.045909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.284176 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.000 local terms energy: -150.555365 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -481.817884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.817884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727167 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -131.679 Base-Backbone interact. energy: -1.055 local terms energy: -132.638807 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -478.967522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.967522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535700 (E_RNA) where: Base-Base interactions energy: -350.443 where: short stacking energy: -135.101 Base-Backbone interact. energy: 3.478 local terms energy: -133.570142 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -456.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780609 (E_RNA) where: Base-Base interactions energy: -328.453 where: short stacking energy: -124.642 Base-Backbone interact. energy: -1.172 local terms energy: -128.155087 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -450.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.450762 (E_RNA) where: Base-Base interactions energy: -341.141 where: short stacking energy: -125.652 Base-Backbone interact. energy: 0.049 local terms energy: -111.804524 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -451.549342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.549342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.476175 (E_RNA) where: Base-Base interactions energy: -326.628 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.740 local terms energy: -125.878642 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -572.891463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376559 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.054 local terms energy: -170.478838 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -563.032348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.032348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167568 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.250 local terms energy: -157.930795 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.596 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: 110 Temperature: 1.000000 Total energy: -543.459863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895899 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.005 local terms energy: -156.331713 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -558.753914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893849 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.197 local terms energy: -158.637083 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.491 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -530.414026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666260 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.004 local terms energy: -152.233343 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -481.746114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.634196 (E_RNA) where: Base-Base interactions energy: -354.727 where: short stacking energy: -131.883 Base-Backbone interact. energy: 0.507 local terms energy: -131.400045 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -487.331070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075203 (E_RNA) where: Base-Base interactions energy: -361.206 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.848 local terms energy: -126.021204 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.950 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: 110 Temperature: 1.250000 Total energy: -435.914914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.914914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.031476 (E_RNA) where: Base-Base interactions energy: -318.679 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.533 local terms energy: -117.819036 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -456.642020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.642020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.401130 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.634 local terms energy: -133.223518 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -407.362491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.362491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.193306 (E_RNA) where: Base-Base interactions energy: -320.710 where: short stacking energy: -119.884 Base-Backbone interact. energy: 7.080 local terms energy: -98.563406 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 4.831 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -563.434467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.434467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525063 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.596 local terms energy: -161.408015 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -570.514025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606076 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.003 local terms energy: -164.855444 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -49.803 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -550.062617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.062617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550114 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.017 local terms energy: -146.183784 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.125 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: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -541.758805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.758805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041851 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.009 local terms energy: -147.968963 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -525.966345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253637 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.002 local terms energy: -133.851340 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -490.400884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463516 (E_RNA) where: Base-Base interactions energy: -369.861 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.432 local terms energy: -120.170964 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -482.071275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.071275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572265 (E_RNA) where: Base-Base interactions energy: -349.353 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.177 local terms energy: -136.330068 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -456.544766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.545816 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -122.714 Base-Backbone interact. energy: 1.206 local terms energy: -121.317536 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -418.498832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.498832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.858951 (E_RNA) where: Base-Base interactions energy: -312.034 where: short stacking energy: -112.528 Base-Backbone interact. energy: 1.043 local terms energy: -110.867739 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 3.360 (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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -435.934447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.934447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.894399 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.263 local terms energy: -117.247919 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -30.820 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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -572.687903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824954 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.001 local terms energy: -161.312763 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.403 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -553.448183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704876 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.294 local terms energy: -152.921978 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -553.116531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274865 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -151.089042 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -47.692 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -555.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198178 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.007 local terms energy: -158.283897 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -519.642421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.642421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065107 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -144.097 Base-Backbone interact. energy: 0.470 local terms energy: -145.443707 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -529.185371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.185371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008925 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.612 local terms energy: -143.691760 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -472.908125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637138 (E_RNA) where: Base-Base interactions energy: -342.065 where: short stacking energy: -129.129 Base-Backbone interact. energy: 1.014 local terms energy: -133.169417 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.729 (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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -466.053241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.053241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.824757 (E_RNA) where: Base-Base interactions energy: -337.083 where: short stacking energy: -132.267 Base-Backbone interact. energy: 0.444 local terms energy: -134.068849 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -443.733220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.733220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922815 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.838 local terms energy: -117.536870 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -408.298479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.298479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706536 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -112.313 Base-Backbone interact. energy: 2.218 local terms energy: -101.674657 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 1.408 (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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -573.224554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405590 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.157 local terms energy: -165.512433 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -560.811793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967104 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.031 local terms energy: -160.327519 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.883 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -553.700884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232203 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.043 local terms energy: -159.944350 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -553.837605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247924 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.013 local terms energy: -151.052748 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.927 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -502.421116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977842 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.904 local terms energy: -143.833244 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.337 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -523.885098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580154 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.241 local terms energy: -141.009436 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -472.630236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.630236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.417052 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.293 local terms energy: -120.840181 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -475.122500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.409306 (E_RNA) where: Base-Base interactions energy: -355.669 where: short stacking energy: -136.084 Base-Backbone interact. energy: 3.504 local terms energy: -124.244802 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -35.879 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -445.103579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.103579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.175264 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -114.921 Base-Backbone interact. energy: 0.260 local terms energy: -115.973412 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -419.068374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.068374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.445978 (E_RNA) where: Base-Base interactions energy: -301.507 where: short stacking energy: -103.196 Base-Backbone interact. energy: 0.756 local terms energy: -120.694702 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -573.594835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964391 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.011 local terms energy: -162.432983 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -51.181 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: 114 Temperature: 0.950000 Total energy: -560.145468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928645 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.042 local terms energy: -161.256698 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -553.799537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485581 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -156.580 Base-Backbone interact. energy: 0.425 local terms energy: -161.927244 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -556.604717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665706 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.282 local terms energy: -154.971844 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.635 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -526.291694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.379802 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.001 local terms energy: -146.552965 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.374 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -495.053371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599215 (E_RNA) where: Base-Base interactions energy: -363.528 where: short stacking energy: -128.988 Base-Backbone interact. energy: 0.555 local terms energy: -133.626399 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -470.925053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.236625 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -111.156 Base-Backbone interact. energy: 0.076 local terms energy: -136.746216 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -473.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.310468 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -138.136 Base-Backbone interact. energy: -0.950 local terms energy: -129.775747 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -455.098079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.098079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.752820 (E_RNA) where: Base-Base interactions energy: -338.285 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.527 local terms energy: -117.940782 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -428.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.538010 (E_RNA) where: Base-Base interactions energy: -310.731 where: short stacking energy: -115.306 Base-Backbone interact. energy: 0.776 local terms energy: -121.582263 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -576.302565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600780 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.262 local terms energy: -166.427423 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.616 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -556.081599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261916 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.056 local terms energy: -154.802490 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.184 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -558.761739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807334 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.004 local terms energy: -150.894085 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.499 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -550.952585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.081136 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -156.206 Base-Backbone interact. energy: 1.120 local terms energy: -156.277451 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -536.249053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.249053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701198 (E_RNA) where: Base-Base interactions energy: -392.280 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.002 local terms energy: -144.418915 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -496.746488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.746488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218586 (E_RNA) where: Base-Base interactions energy: -360.781 where: short stacking energy: -140.911 Base-Backbone interact. energy: 7.393 local terms energy: -143.830494 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -39.003 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -481.155640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440269 (E_RNA) where: Base-Base interactions energy: -360.749 where: short stacking energy: -126.631 Base-Backbone interact. energy: 1.581 local terms energy: -123.272260 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -458.001580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.001580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354320 (E_RNA) where: Base-Base interactions energy: -340.135 where: short stacking energy: -127.739 Base-Backbone interact. energy: 1.665 local terms energy: -122.884734 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 3.353 (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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -447.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.085913 (E_RNA) where: Base-Base interactions energy: -324.877 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.487 local terms energy: -123.519091 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -410.484180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.484180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.311141 (E_RNA) where: Base-Base interactions energy: -286.868 where: short stacking energy: -101.256 Base-Backbone interact. energy: 0.725 local terms energy: -129.168086 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -568.243803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568216 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.239 local terms energy: -165.091840 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -561.287204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514694 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.044 local terms energy: -161.539989 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -45.466 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: 116 Temperature: 1.000000 Total energy: -551.357186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.540260 (E_RNA) where: Base-Base interactions energy: -392.801 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.166 local terms energy: -159.511376 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -539.724655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023323 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.105 local terms energy: -156.347506 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -533.999089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268201 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.003 local terms energy: -149.277461 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.066 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: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -491.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484664 (E_RNA) where: Base-Base interactions energy: -356.793 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.884 local terms energy: -133.807852 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -466.944766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848255 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.044 local terms energy: -131.909698 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -457.959191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.113489 (E_RNA) where: Base-Base interactions energy: -330.673 where: short stacking energy: -121.997 Base-Backbone interact. energy: 0.354 local terms energy: -133.395031 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -460.230903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.230903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.814306 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.990 local terms energy: -130.382822 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -391.052890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.805424 (E_RNA) where: Base-Base interactions energy: -290.962 where: short stacking energy: -107.297 Base-Backbone interact. energy: 2.569 local terms energy: -114.595779 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -568.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602399 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.000 local terms energy: -159.219904 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -557.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.618534 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.561 local terms energy: -158.015014 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -44.985 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -557.184185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.344120 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.127 local terms energy: -151.299601 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -544.041790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551916 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.001 local terms energy: -151.975004 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -534.595912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844317 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.228 local terms energy: -149.957354 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -491.862629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.862629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.606442 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -141.107 Base-Backbone interact. energy: 0.202 local terms energy: -137.790096 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -463.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.634736 (E_RNA) where: Base-Base interactions energy: -338.769 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.563 local terms energy: -126.324753 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -445.343924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.343924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.428826 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -122.050 Base-Backbone interact. energy: 2.319 local terms energy: -117.172427 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -34.769 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -464.075084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.075084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.771947 (E_RNA) where: Base-Base interactions energy: -339.049 where: short stacking energy: -120.940 Base-Backbone interact. energy: -0.717 local terms energy: -125.256103 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -413.637472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.637472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.986328 (E_RNA) where: Base-Base interactions energy: -285.532 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.828 local terms energy: -129.626566 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -566.897260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510047 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.118 local terms energy: -166.832246 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.051 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -561.676613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896036 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.089 local terms energy: -162.203882 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -549.102176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.177294 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.912 local terms energy: -158.698012 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -539.911927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989925 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -142.275 Base-Backbone interact. energy: -0.351 local terms energy: -153.817176 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -42.119 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -514.465324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893539 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -143.496 Base-Backbone interact. energy: 1.168 local terms energy: -152.424700 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -40.988 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -539.296231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.296231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133448 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -155.021 Base-Backbone interact. energy: 1.905 local terms energy: -156.758191 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -475.880624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.880624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.843825 (E_RNA) where: Base-Base interactions energy: -332.320 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.641 local terms energy: -143.882696 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -456.943466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.943466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.122377 (E_RNA) where: Base-Base interactions energy: -320.969 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.815 local terms energy: -137.338076 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -409.089018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.089018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.040956 (E_RNA) where: Base-Base interactions energy: -307.515 where: short stacking energy: -105.489 Base-Backbone interact. energy: 0.370 local terms energy: -107.895103 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 5.952 (S_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: 118 Temperature: 1.350000 Total energy: -444.366721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.366721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.406209 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -125.445 Base-Backbone interact. energy: 2.787 local terms energy: -105.609222 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -575.587803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924397 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -162.604930 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.189 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -569.781937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967271 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.024 local terms energy: -161.149995 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -550.837567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402899 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.003 local terms energy: -151.180021 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.855 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -516.471427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.471427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818622 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.919 local terms energy: -143.188698 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -543.232602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.232602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821738 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.879 local terms energy: -152.330577 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -532.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.345471 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -147.545 Base-Backbone interact. energy: 0.001 local terms energy: -149.856144 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.552 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -476.875934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.875934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651336 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.525 local terms energy: -129.675079 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -32.638 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -453.960985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.960985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.647250 (E_RNA) where: Base-Base interactions energy: -346.755 where: short stacking energy: -133.791 Base-Backbone interact. energy: 1.922 local terms energy: -111.814528 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -411.864355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.864355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.813305 (E_RNA) where: Base-Base interactions energy: -302.707 where: short stacking energy: -104.780 Base-Backbone interact. energy: 0.136 local terms energy: -113.463633 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -451.285329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.285329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.069996 (E_RNA) where: Base-Base interactions energy: -331.322 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.039 local terms energy: -120.708894 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -573.028142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164180 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -160.311 Base-Backbone interact. energy: 0.741 local terms energy: -158.684308 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -575.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611020 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.002 local terms energy: -167.176028 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -523.082336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.082336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755447 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.934 local terms energy: -151.857032 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -540.489263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.489263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.794934 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.175 local terms energy: -156.415244 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.873 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -544.747999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.747999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231287 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.009 local terms energy: -150.904261 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -532.239832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.239832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919478 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.106 local terms energy: -138.039790 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -470.860270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.860270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.156738 (E_RNA) where: Base-Base interactions energy: -348.267 where: short stacking energy: -128.484 Base-Backbone interact. energy: 1.991 local terms energy: -128.880442 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 4.296 (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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -468.015738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.015738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.318574 (E_RNA) where: Base-Base interactions energy: -346.310 where: short stacking energy: -130.717 Base-Backbone interact. energy: 0.862 local terms energy: -123.567372 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -457.387732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.387732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.234200 (E_RNA) where: Base-Base interactions energy: -343.339 where: short stacking energy: -120.486 Base-Backbone interact. energy: 1.818 local terms energy: -116.712490 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.535 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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -433.165841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.165841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.119673 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.829 local terms energy: -116.993733 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -574.019894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163146 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.030 local terms energy: -165.049532 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -562.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411223 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.048 local terms energy: -155.085641 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -516.886952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.886952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253755 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.451 local terms energy: -147.033678 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -38.948 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -552.405210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.405210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554168 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.001 local terms energy: -149.531634 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -547.083793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435050 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.291 local terms energy: -153.539788 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -537.734982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.734982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970551 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.099 local terms energy: -149.430461 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.068 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -464.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.367627 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.232 local terms energy: -130.842737 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -450.303222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.303222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.228868 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.683 local terms energy: -121.266056 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -33.782 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -452.599811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.599811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.564619 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.544 local terms energy: -125.198537 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 1.965 (S_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: 121 Temperature: 1.350000 Total energy: -426.972065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.972065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.092518 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.388 local terms energy: -109.652256 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -564.851286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192802 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.414 local terms energy: -160.572297 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -567.322743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661526 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.003 local terms energy: -162.243403 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -557.385958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687796 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.041 local terms energy: -152.462116 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.215 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -511.289399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.586542 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.935 local terms energy: -139.127192 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.990 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -544.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959205 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -153.072 Base-Backbone interact. energy: 0.266 local terms energy: -153.927859 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -520.674134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.881819 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -145.598 Base-Backbone interact. energy: 0.685 local terms energy: -142.687871 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -47.145 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -475.525904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.525904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613910 (E_RNA) where: Base-Base interactions energy: -344.265 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.392 local terms energy: -133.972304 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 3.088 (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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -466.010425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.010425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.227200 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.985 local terms energy: -124.179678 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -448.362694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.287231 (E_RNA) where: Base-Base interactions energy: -331.286 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.811 local terms energy: -117.190025 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -27.157 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -427.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.799161 (E_RNA) where: Base-Base interactions energy: -314.479 where: short stacking energy: -116.192 Base-Backbone interact. energy: 0.939 local terms energy: -116.259476 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -576.854054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.854054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122314 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.041 local terms energy: -160.625896 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.088 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -561.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568025 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -159.679 Base-Backbone interact. energy: 0.371 local terms energy: -157.509329 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -556.099279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450479 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.096 local terms energy: -156.272331 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -545.351876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473034 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.076 local terms energy: -148.520171 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -514.266468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.266468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809744 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -146.183 Base-Backbone interact. energy: 0.263 local terms energy: -144.910255 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -522.258905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.258905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.828528 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.093 local terms energy: -140.116299 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -491.488013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.488013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.194934 (E_RNA) where: Base-Base interactions energy: -360.364 where: short stacking energy: -139.363 Base-Backbone interact. energy: -1.803 local terms energy: -130.028223 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -474.331084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.331084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.678841 (E_RNA) where: Base-Base interactions energy: -348.459 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.807 local terms energy: -128.183970 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -446.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.748160 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -126.463 Base-Backbone interact. energy: -1.043 local terms energy: -119.456533 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -430.003926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.003926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.632598 (E_RNA) where: Base-Base interactions energy: -314.525 where: short stacking energy: -114.676 Base-Backbone interact. energy: 0.737 local terms energy: -119.844681 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -582.238334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309413 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.012 local terms energy: -170.042183 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -49.085 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: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -571.361101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441541 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.004 local terms energy: -164.852585 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -547.358891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945689 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.398792 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.286 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -551.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903880 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.001 local terms energy: -154.363646 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.308 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: 124 Temperature: 1.100000 Total energy: -522.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.929836 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.023 local terms energy: -144.087441 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -503.750013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653176 (E_RNA) where: Base-Base interactions energy: -363.488 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.859 local terms energy: -142.305891 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -476.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.920278 (E_RNA) where: Base-Base interactions energy: -336.763 where: short stacking energy: -123.859 Base-Backbone interact. energy: -1.000 local terms energy: -139.156887 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -473.226044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.803197 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -129.323 Base-Backbone interact. energy: 1.131 local terms energy: -127.002045 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -421.582485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.260435 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.845 local terms energy: -113.893364 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -446.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.493801 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.332 local terms energy: -117.886730 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -35.003 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -570.411163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808836 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.168 local terms energy: -165.971674 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.740 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -571.592038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910508 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.004 local terms energy: -160.925357 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -552.736422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769792 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.049 local terms energy: -155.425296 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.180 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -546.241301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490878 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.121 local terms energy: -145.098704 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -544.771699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.175718 (E_RNA) where: Base-Base interactions energy: -387.483 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.003 local terms energy: -157.689642 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -489.601707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.601707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169548 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -135.397 Base-Backbone interact. energy: 2.718 local terms energy: -133.427706 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -460.441257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.441257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316241 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -128.124 Base-Backbone interact. energy: -1.275 local terms energy: -132.963873 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -473.221139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.015896 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -134.937 Base-Backbone interact. energy: 4.158 local terms energy: -120.686595 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -33.300 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -420.807722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.807722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.727709 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.483 local terms energy: -109.632444 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -440.954357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.954357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.834481 (E_RNA) where: Base-Base interactions energy: -328.624 where: short stacking energy: -124.313 Base-Backbone interact. energy: 0.802 local terms energy: -114.012615 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -573.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932992 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.008 local terms energy: -161.587790 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -581.258017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445645 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.001 local terms energy: -166.672841 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -553.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193911 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.041 local terms energy: -153.315658 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -559.377376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381899 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.002 local terms energy: -153.972389 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.812 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: 126 Temperature: 1.100000 Total energy: -534.838320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.838320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859962 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -146.253 Base-Backbone interact. energy: 0.020 local terms energy: -147.819488 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -41.078 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -489.758034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.758034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.423053 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -131.148 Base-Backbone interact. energy: 1.293 local terms energy: -132.383789 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -478.558361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021022 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -127.751 Base-Backbone interact. energy: 2.325 local terms energy: -134.727248 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -32.864 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -461.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.851382 (E_RNA) where: Base-Base interactions energy: -326.203 where: short stacking energy: -130.836 Base-Backbone interact. energy: 0.001 local terms energy: -135.650072 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -37.736 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -452.206648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573796 (E_RNA) where: Base-Base interactions energy: -329.335 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.396 local terms energy: -124.119241 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -419.162027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.162027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.454896 (E_RNA) where: Base-Base interactions energy: -303.832 where: short stacking energy: -106.488 Base-Backbone interact. energy: 2.283 local terms energy: -120.906199 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -573.889698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178429 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.046 local terms energy: -168.184581 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -561.812015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.812015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062911 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.248 local terms energy: -153.377950 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.154 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -572.060543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308229 (E_RNA) where: Base-Base interactions energy: -411.786 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.002 local terms energy: -160.520133 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.374 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: 127 Temperature: 1.050000 Total energy: -537.936054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.280917 (E_RNA) where: Base-Base interactions energy: -390.900 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.072 local terms energy: -147.308036 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -550.952332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125023 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.001 local terms energy: -160.362989 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -499.190735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299980 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -131.407 Base-Backbone interact. energy: 0.233 local terms energy: -144.017481 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.373 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -483.822949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.360964 (E_RNA) where: Base-Base interactions energy: -359.101 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.528 local terms energy: -125.731413 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -467.199243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.199243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.254246 (E_RNA) where: Base-Base interactions energy: -336.376 where: short stacking energy: -124.574 Base-Backbone interact. energy: -1.688 local terms energy: -132.190841 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 3.055 (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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -456.032341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.032341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.771508 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -118.832 Base-Backbone interact. energy: 1.008 local terms energy: -128.891640 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -422.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.807769 (E_RNA) where: Base-Base interactions energy: -302.530 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.266 local terms energy: -125.011240 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -562.907766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782411 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.021 local terms energy: -151.725464 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -562.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986687 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -159.024792 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -552.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821774 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.164 local terms energy: -155.261741 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -545.075341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.252319 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.001 local terms energy: -141.487523 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.327 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -545.306146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563094 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.222 local terms energy: -150.534646 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -480.625001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.625001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.536083 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -132.687 Base-Backbone interact. energy: 7.656 local terms energy: -121.562424 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -467.668802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.668802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.622586 (E_RNA) where: Base-Base interactions energy: -336.345 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.745 local terms energy: -134.802692 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -466.442983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.297617 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -129.625 Base-Backbone interact. energy: 0.256 local terms energy: -133.348226 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -433.102014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.283125 (E_RNA) where: Base-Base interactions energy: -313.588 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.417 local terms energy: -121.278221 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -456.197466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.057130 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -120.990 Base-Backbone interact. energy: 0.598 local terms energy: -116.098748 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -575.287237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485147 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.243 local terms energy: -161.317551 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -561.421989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555634 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.001 local terms energy: -152.652772 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -561.066858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292058 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.585350 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.686 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -543.303057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392557 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.001 local terms energy: -151.085845 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -538.730877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998671 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.007 local terms energy: -138.642746 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.679 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: 129 Temperature: 1.150000 Total energy: -472.234446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.234446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.940371 (E_RNA) where: Base-Base interactions energy: -339.700 where: short stacking energy: -125.542 Base-Backbone interact. energy: 0.265 local terms energy: -136.666683 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -487.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.331403 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -131.276 Base-Backbone interact. energy: -0.278 local terms energy: -134.017012 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -469.855092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415230 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -127.432 Base-Backbone interact. energy: 1.128 local terms energy: -122.963679 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -419.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.790046 (E_RNA) where: Base-Base interactions energy: -311.313 where: short stacking energy: -120.610 Base-Backbone interact. energy: 0.497 local terms energy: -111.973583 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 2.925 (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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -448.762254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.762254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.331133 (E_RNA) where: Base-Base interactions energy: -330.862 where: short stacking energy: -122.779 Base-Backbone interact. energy: 0.643 local terms energy: -123.184225 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -578.183412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.543630 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.004 local terms energy: -163.225397 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.791 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -560.268493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546379 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.100 local terms energy: -152.583208 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -563.263844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468418 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.071424 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.006 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: 130 Temperature: 1.050000 Total energy: -547.888952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.888952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271579 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.323 local terms energy: -157.532010 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.971 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: 130 Temperature: 1.100000 Total energy: -543.817606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.817606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926237 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.159 local terms energy: -155.493794 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -43.483 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -486.265548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.265548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622832 (E_RNA) where: Base-Base interactions energy: -346.379 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.294 local terms energy: -141.949650 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -468.160222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.160222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.473721 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.170 local terms energy: -130.116534 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -476.569541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.569541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999731 (E_RNA) where: Base-Base interactions energy: -342.254 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.313 local terms energy: -135.433402 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -466.232023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516193 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -126.978 Base-Backbone interact. energy: 0.217 local terms energy: -131.369128 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -426.738535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.738535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.421777 (E_RNA) where: Base-Base interactions energy: -309.898 where: short stacking energy: -116.147 Base-Backbone interact. energy: 2.109 local terms energy: -124.632663 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -587.899185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223209 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.733500 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -573.296641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658310 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.083 local terms energy: -159.842313 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -52.604 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -565.300402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.300402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892939 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.003 local terms energy: -151.704609 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -48.270 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -547.996030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.996030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737561 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.005 local terms energy: -149.178334 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -537.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548551 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.005 local terms energy: -152.582477 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -471.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.181866 (E_RNA) where: Base-Base interactions energy: -345.591 where: short stacking energy: -130.724 Base-Backbone interact. energy: 0.581 local terms energy: -134.399130 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -470.883436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.883436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.475594 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.109 local terms energy: -140.835297 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -467.229104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.229104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.949290 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -123.573 Base-Backbone interact. energy: -1.081 local terms energy: -124.963680 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -469.307891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.307891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383284 (E_RNA) where: Base-Base interactions energy: -333.943 where: short stacking energy: -133.963 Base-Backbone interact. energy: 0.165 local terms energy: -138.073681 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -404.982325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.982325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.997506 (E_RNA) where: Base-Base interactions energy: -303.514 where: short stacking energy: -113.959 Base-Backbone interact. energy: 1.752 local terms energy: -113.059632 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -584.168587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228063 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.004 local terms energy: -166.337226 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.479 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -556.712576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800326 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.060 local terms energy: -152.563509 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -549.790719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015033 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.012 local terms energy: -156.964365 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -542.502337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747376 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.006 local terms energy: -148.885427 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -46.561 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: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -536.450178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.678179 (E_RNA) where: Base-Base interactions energy: -396.897 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.782 local terms energy: -138.999120 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -46.743 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -479.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.559358 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -128.124 Base-Backbone interact. energy: 0.246 local terms energy: -138.049865 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 3.129 (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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -467.897170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.897170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052399 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -127.776 Base-Backbone interact. energy: 1.947 local terms energy: -131.512830 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -448.683873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.683873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.385501 (E_RNA) where: Base-Base interactions energy: -340.830 where: short stacking energy: -123.860 Base-Backbone interact. energy: 6.502 local terms energy: -117.057028 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 2.702 (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: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -440.903641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847328 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -112.333 Base-Backbone interact. energy: -1.145 local terms energy: -125.498753 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 2.944 (S_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: 132 Temperature: 1.350000 Total energy: -394.930752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.930752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.371830 (E_RNA) where: Base-Base interactions energy: -294.114 where: short stacking energy: -116.288 Base-Backbone interact. energy: 1.728 local terms energy: -112.986032 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 10.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -579.754078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027980 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.006 local terms energy: -165.405527 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -562.489708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.635444 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.233 local terms energy: -160.447679 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -561.533418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706711 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.002 local terms energy: -154.351252 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -49.510 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -557.413298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757615 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.002 local terms energy: -153.633649 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -540.002503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.287794 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.290 local terms energy: -147.332921 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -490.118089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646376 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.305 local terms energy: -136.568697 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -493.248715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053626 (E_RNA) where: Base-Base interactions energy: -351.911 where: short stacking energy: -133.529 Base-Backbone interact. energy: 1.124 local terms energy: -143.266754 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -432.571097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.571097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.154234 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.609 local terms energy: -107.664423 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -452.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701385 (E_RNA) where: Base-Base interactions energy: -337.781 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.059 local terms energy: -117.860867 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -410.162852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.162852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.789291 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.699 local terms energy: -109.971559 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -577.513207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705513 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.188 local terms energy: -164.430480 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.165 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -562.468837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.468837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676719 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.002 local terms energy: -159.039936 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -561.458783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831292 (E_RNA) where: Base-Base interactions energy: -402.269 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.000 local terms energy: -159.561426 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -552.795347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509050 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -160.001 Base-Backbone interact. energy: 0.022 local terms energy: -153.658134 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.295 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -541.844377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.341797 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.004 local terms energy: -153.734965 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.468 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -489.120636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575387 (E_RNA) where: Base-Base interactions energy: -353.938 where: short stacking energy: -132.042 Base-Backbone interact. energy: 1.531 local terms energy: -139.168831 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 2.455 (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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -482.330398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.330398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937957 (E_RNA) where: Base-Base interactions energy: -357.903 where: short stacking energy: -134.460 Base-Backbone interact. energy: -1.452 local terms energy: -123.583065 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -477.801664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948445 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.156 local terms energy: -136.533782 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -430.906201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.906201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.601548 (E_RNA) where: Base-Base interactions energy: -302.283 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.950 local terms energy: -129.368220 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -398.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.727835 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -99.695 Base-Backbone interact. energy: 0.576 local terms energy: -116.590346 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -577.560152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.560152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649850 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.052 local terms energy: -160.711406 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.524 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -554.936132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117961 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.002 local terms energy: -154.775785 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.383 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: 135 Temperature: 1.000000 Total energy: -564.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034502 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -162.975 Base-Backbone interact. energy: 0.383 local terms energy: -159.090294 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.446 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.521234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.634240 (E_RNA) where: Base-Base interactions energy: -395.144 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.006 local terms energy: -158.483870 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -544.794453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.108863 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.255 local terms energy: -152.194552 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -487.166116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427989 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -136.907 Base-Backbone interact. energy: -1.376 local terms energy: -126.155997 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -479.540024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.036848 (E_RNA) where: Base-Base interactions energy: -351.899 where: short stacking energy: -138.725 Base-Backbone interact. energy: 0.923 local terms energy: -129.061149 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.364 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: 135 Temperature: 1.250000 Total energy: -448.776627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.776627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.647502 (E_RNA) where: Base-Base interactions energy: -330.869 where: short stacking energy: -127.318 Base-Backbone interact. energy: 2.265 local terms energy: -121.042809 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -424.966422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.966422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.403101 (E_RNA) where: Base-Base interactions energy: -306.508 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.503 local terms energy: -120.391736 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -396.223772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.345475 (E_RNA) where: Base-Base interactions energy: -289.013 where: short stacking energy: -105.362 Base-Backbone interact. energy: -0.551 local terms energy: -113.781821 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -580.488585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699328 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.001 local terms energy: -169.856257 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -558.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268180 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.083 local terms energy: -157.485588 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.674 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -569.929047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094524 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.173 local terms energy: -159.645086 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.165 (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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -548.458962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790950 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.001 local terms energy: -164.916526 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -48.727 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -541.627750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.811342 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.002 local terms energy: -149.947184 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -480.023654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.372796 (E_RNA) where: Base-Base interactions energy: -351.305 where: short stacking energy: -130.102 Base-Backbone interact. energy: 0.823 local terms energy: -132.890656 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -474.176214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.933719 (E_RNA) where: Base-Base interactions energy: -338.275 where: short stacking energy: -124.441 Base-Backbone interact. energy: 3.530 local terms energy: -141.188897 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -455.493895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.493895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.039432 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -125.868 Base-Backbone interact. energy: -1.152 local terms energy: -119.747982 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -435.504900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.504900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.703206 (E_RNA) where: Base-Base interactions energy: -316.565 where: short stacking energy: -123.376 Base-Backbone interact. energy: 1.047 local terms energy: -122.282026 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -378.047650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366546 (E_RNA) where: Base-Base interactions energy: -276.136 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.088 local terms energy: -105.142754 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -579.207756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477347 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.002 local terms energy: -162.626150 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -558.605687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979992 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.140 local terms energy: -161.309624 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -558.656850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983085 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.389 local terms energy: -155.648329 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -545.469189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816053 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.014 local terms energy: -154.501041 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -544.440920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607840 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.034 local terms energy: -151.706011 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -482.807453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.957037 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.644 local terms energy: -132.703869 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -35.151 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: 137 Temperature: 1.200000 Total energy: -483.599339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.599339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.960700 (E_RNA) where: Base-Base interactions energy: -349.969 where: short stacking energy: -123.828 Base-Backbone interact. energy: 0.793 local terms energy: -134.784613 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -33.102 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -463.760560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.760560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573376 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -110.796 Base-Backbone interact. energy: 0.822 local terms energy: -133.522000 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.470 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -447.617410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.617410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.344747 (E_RNA) where: Base-Base interactions energy: -327.967 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.536 local terms energy: -124.903952 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -392.604625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834783 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.253 local terms energy: -114.064868 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -578.881631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090387 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.010 local terms energy: -169.444974 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.316 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -567.420680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657626 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.008 local terms energy: -159.127859 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.148 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -549.633981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970788 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.015 local terms energy: -156.401544 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -47.189 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -557.622604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032589 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.289 local terms energy: -161.494846 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.327 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: 138 Temperature: 1.100000 Total energy: -545.897046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919614 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.002 local terms energy: -152.257530 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -501.435352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.435352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.031148 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -126.270 Base-Backbone interact. energy: -1.638 local terms energy: -143.868280 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -478.774910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.774910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787352 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.206 local terms energy: -129.966139 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -470.855542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.855542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.932361 (E_RNA) where: Base-Base interactions energy: -330.450 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.156 local terms energy: -141.325772 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -34.331 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -451.156942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.615566 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.432 local terms energy: -119.519322 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -387.674164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.674164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.334514 (E_RNA) where: Base-Base interactions energy: -285.991 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.620 local terms energy: -104.723418 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -569.302195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440759 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -160.631015 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -561.784073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328729 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.001 local terms energy: -156.222189 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -571.531212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.531212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092419 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.280 local terms energy: -160.305201 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -545.433585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.433585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529733 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.043 local terms energy: -143.859382 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -48.340 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949773 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.176 local terms energy: -146.489781 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -495.727415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.727415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737559 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -137.446 Base-Backbone interact. energy: 0.668 local terms energy: -130.141988 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -478.564028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.564028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.615870 (E_RNA) where: Base-Base interactions energy: -347.890 where: short stacking energy: -122.524 Base-Backbone interact. energy: -2.483 local terms energy: -129.242985 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -461.634223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.634223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.383729 (E_RNA) where: Base-Base interactions energy: -338.847 where: short stacking energy: -133.481 Base-Backbone interact. energy: -0.174 local terms energy: -123.361926 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -432.189619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.639918 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -122.323 Base-Backbone interact. energy: -1.008 local terms energy: -115.214565 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -389.020512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.020512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.496341 (E_RNA) where: Base-Base interactions energy: -283.167 where: short stacking energy: -108.460 Base-Backbone interact. energy: 0.690 local terms energy: -110.018764 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -569.161119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.429467 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.008 local terms energy: -156.543828 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.598 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -568.155910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426528 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.003 local terms energy: -160.050321 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -558.265363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508304 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.280 local terms energy: -148.962048 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.321 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -554.720950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870585 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.043 local terms energy: -151.705231 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -542.811002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.811002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594840 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.005 local terms energy: -162.880279 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -487.510621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.510621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.987953 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.527 local terms energy: -135.221619 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -486.145461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.145461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.207175 (E_RNA) where: Base-Base interactions energy: -355.097 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.444 local terms energy: -132.665677 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -470.579980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.579980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.160729 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -138.642 Base-Backbone interact. energy: 1.282 local terms energy: -122.942218 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -385.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866057 (E_RNA) where: Base-Base interactions energy: -277.568 where: short stacking energy: -102.147 Base-Backbone interact. energy: 0.761 local terms energy: -118.058935 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 8.940 (S_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: 140 Temperature: 1.350000 Total energy: -428.880726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.880726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.646327 (E_RNA) where: Base-Base interactions energy: -325.502 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.383 local terms energy: -105.211989 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -571.429082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563601 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.127 local terms energy: -166.987672 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.460 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -572.873924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691310 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.098 local terms energy: -162.621188 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.712 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -562.971732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182370 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.155 local terms energy: -164.299495 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -542.491468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938206 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.029 local terms energy: -148.161239 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -545.845045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022146 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.029 local terms energy: -154.418864 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.968 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -491.916341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.916341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845035 (E_RNA) where: Base-Base interactions energy: -359.361 where: short stacking energy: -141.192 Base-Backbone interact. energy: 1.732 local terms energy: -135.216917 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -478.264397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.264397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453006 (E_RNA) where: Base-Base interactions energy: -347.311 where: short stacking energy: -129.037 Base-Backbone interact. energy: -1.193 local terms energy: -131.948630 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -459.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.465790 (E_RNA) where: Base-Base interactions energy: -330.292 where: short stacking energy: -118.601 Base-Backbone interact. energy: 0.712 local terms energy: -132.885448 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -388.310979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.310979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.160273 (E_RNA) where: Base-Base interactions energy: -281.779 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.338 local terms energy: -113.043230 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -432.502267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.502267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.564602 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -115.431 Base-Backbone interact. energy: -1.271 local terms energy: -119.355999 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -581.798256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866023 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.104 local terms energy: -169.202892 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -559.557038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.594637 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.018 local terms energy: -161.995966 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.358 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -556.226038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288530 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.970881 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -554.909254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.071995 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.239 local terms energy: -155.984083 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.170 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -553.688469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873270 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.002 local terms energy: -154.754206 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -52.037 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -494.132334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.167351 (E_RNA) where: Base-Base interactions energy: -353.658 where: short stacking energy: -126.314 Base-Backbone interact. energy: 4.456 local terms energy: -145.964991 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -38.190 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -474.628420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.535838 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -130.088 Base-Backbone interact. energy: 0.221 local terms energy: -126.911143 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -465.792250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.792250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.947481 (E_RNA) where: Base-Base interactions energy: -341.101 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.352 local terms energy: -126.494636 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -33.330 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: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -463.765207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.765207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.985298 (E_RNA) where: Base-Base interactions energy: -336.179 where: short stacking energy: -120.706 Base-Backbone interact. energy: 0.510 local terms energy: -131.958254 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -383.856848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922114 (E_RNA) where: Base-Base interactions energy: -276.867 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.339 local terms energy: -109.716556 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -575.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303350 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.003 local terms energy: -170.094432 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -557.315606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561326 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -161.615 Base-Backbone interact. energy: -1.026 local terms energy: -154.450180 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.038 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -554.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028178 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.044 local terms energy: -146.872591 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -557.417431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665510 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.014 local terms energy: -149.326998 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -541.519822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689190 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.003 local terms energy: -152.003442 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.330 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: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -497.462736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.462736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026207 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -130.496 Base-Backbone interact. energy: 0.629 local terms energy: -143.971652 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -476.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.219898 (E_RNA) where: Base-Base interactions energy: -344.559 where: short stacking energy: -125.404 Base-Backbone interact. energy: 0.919 local terms energy: -134.579223 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -479.018546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.018546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.621252 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.943 local terms energy: -132.519146 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -461.951527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.951527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.865388 (E_RNA) where: Base-Base interactions energy: -341.315 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.678 local terms energy: -121.872271 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -382.990273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.990273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304144 (E_RNA) where: Base-Base interactions energy: -271.306 where: short stacking energy: -94.147 Base-Backbone interact. energy: -1.135 local terms energy: -114.862888 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -590.862841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351557 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.002 local terms energy: -167.665593 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -564.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766054 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.294 local terms energy: -161.425475 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -559.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431761 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -157.614 Base-Backbone interact. energy: -1.423 local terms energy: -159.375027 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -555.244737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564832 (E_RNA) where: Base-Base interactions energy: -397.058 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.003 local terms energy: -158.503965 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -545.539773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674453 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.005 local terms energy: -148.138412 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -487.459999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.459999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.371874 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -129.906 Base-Backbone interact. energy: -1.005 local terms energy: -131.815040 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -462.286717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.120389 (E_RNA) where: Base-Base interactions energy: -346.746 where: short stacking energy: -131.336 Base-Backbone interact. energy: -0.781 local terms energy: -121.593352 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -460.813310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.126366 (E_RNA) where: Base-Base interactions energy: -336.942 where: short stacking energy: -122.628 Base-Backbone interact. energy: 0.236 local terms energy: -124.420127 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -396.888275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.888275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.989134 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -107.333 Base-Backbone interact. energy: 0.952 local terms energy: -106.246821 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -432.741702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.741702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441010 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.628 local terms energy: -112.284375 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -563.610889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935999 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.006 local terms energy: -167.438628 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -46.656 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: 145 Temperature: 0.950000 Total energy: -567.240182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.291344 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.449246 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -563.038537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264058 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -161.743 Base-Backbone interact. energy: 0.355 local terms energy: -153.676551 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.180 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -559.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855565 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.153 local terms energy: -167.686303 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.768 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -549.450442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.583593 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.044 local terms energy: -150.153061 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.521 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -490.496692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001618 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -130.386 Base-Backbone interact. energy: 1.618 local terms energy: -128.812928 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -487.122137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.122137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.921161 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.531 local terms energy: -127.393112 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.533 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -480.164989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.002785 (E_RNA) where: Base-Base interactions energy: -349.605 where: short stacking energy: -132.249 Base-Backbone interact. energy: -1.174 local terms energy: -130.223381 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -35.419 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: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -395.600940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.611493 (E_RNA) where: Base-Base interactions energy: -277.513 where: short stacking energy: -101.699 Base-Backbone interact. energy: 2.697 local terms energy: -131.795621 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -432.004272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.004272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.662595 (E_RNA) where: Base-Base interactions energy: -328.120 where: short stacking energy: -115.392 Base-Backbone interact. energy: -1.003 local terms energy: -105.539964 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.838 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -571.789067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282160 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.004 local terms energy: -163.242641 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -567.939573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176410 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.176 local terms energy: -160.554865 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -562.482127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.482127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606579 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -159.728 Base-Backbone interact. energy: 1.172 local terms energy: -159.406378 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.272 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: 146 Temperature: 1.050000 Total energy: -552.735212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.735212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010643 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.002 local terms energy: -154.129131 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -539.450866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672861 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.001 local terms energy: -156.560181 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -45.361 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -476.024830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.024830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.370884 (E_RNA) where: Base-Base interactions energy: -344.227 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.028 local terms energy: -132.638818 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -460.611068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.611068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.094780 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -114.749 Base-Backbone interact. energy: 1.210 local terms energy: -128.898824 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 6.484 (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: 146 Temperature: 1.250000 Total energy: -475.827226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300769 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -126.703 Base-Backbone interact. energy: 1.114 local terms energy: -126.062754 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -426.337052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.337052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855975 (E_RNA) where: Base-Base interactions energy: -322.341 where: short stacking energy: -121.597 Base-Backbone interact. energy: 1.374 local terms energy: -107.889275 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -370.949735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.949735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930023 (E_RNA) where: Base-Base interactions energy: -271.867 where: short stacking energy: -103.271 Base-Backbone interact. energy: 9.873 local terms energy: -113.936153 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -569.076754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482470 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.005 local terms energy: -162.283379 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -564.417564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544527 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.003 local terms energy: -164.201057 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.667 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -558.837876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253381 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.001 local terms energy: -158.912917 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.385 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -552.806506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078551 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.000 local terms energy: -159.185213 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -543.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510787 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.367 local terms energy: -145.411015 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -465.093282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.093282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.079030 (E_RNA) where: Base-Base interactions energy: -337.187 where: short stacking energy: -128.365 Base-Backbone interact. energy: -0.861 local terms energy: -129.031010 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -459.425076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.425076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.943526 (E_RNA) where: Base-Base interactions energy: -347.661 where: short stacking energy: -124.017 Base-Backbone interact. energy: 1.793 local terms energy: -114.076456 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.175 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -474.879880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.879880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.150523 (E_RNA) where: Base-Base interactions energy: -344.394 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.716 local terms energy: -130.040880 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -37.228 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -421.154473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.154473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.872685 (E_RNA) where: Base-Base interactions energy: -306.174 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.360 local terms energy: -121.338059 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -375.577557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.532183 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.273 local terms energy: -122.187702 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -570.120771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474069 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.018 local terms energy: -158.066996 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.353 (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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -564.702091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217813 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.049 local terms energy: -160.106158 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.561 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -555.581714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743769 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.012 local terms energy: -158.212610 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -555.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945537 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.000 local terms energy: -152.733881 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -45.310 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -499.587219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.574866 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.040 local terms energy: -132.425999 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.978 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -533.384410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874265 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.001 local terms energy: -144.906816 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -44.003 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -462.955934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.955934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.748756 (E_RNA) where: Base-Base interactions energy: -342.633 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.185 local terms energy: -121.930397 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 1.793 (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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -449.572051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.572051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.708959 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -113.443 Base-Backbone interact. energy: 0.611 local terms energy: -130.859765 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 3.137 (S_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: 148 Temperature: 1.300000 Total energy: -444.211439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.460115 (E_RNA) where: Base-Base interactions energy: -321.418 where: short stacking energy: -118.934 Base-Backbone interact. energy: 1.571 local terms energy: -128.612943 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 4.249 (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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -367.469004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.469004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878260 (E_RNA) where: Base-Base interactions energy: -266.416 where: short stacking energy: -105.212 Base-Backbone interact. energy: 3.692 local terms energy: -112.154422 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -574.173228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.562295 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.078 local terms energy: -167.412113 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -570.697001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089325 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.032 local terms energy: -166.616956 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -562.649663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796504 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.173 local terms energy: -162.609341 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -549.038366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.038366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.331429 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.412 local terms energy: -150.917939 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -498.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.343731 (E_RNA) where: Base-Base interactions energy: -348.515 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.202 local terms energy: -150.626785 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -523.024082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.024082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.098758 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.361 local terms energy: -145.068397 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -471.020082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.020082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.066307 (E_RNA) where: Base-Base interactions energy: -340.914 where: short stacking energy: -129.400 Base-Backbone interact. energy: 1.192 local terms energy: -132.344913 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -466.519485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.045124 (E_RNA) where: Base-Base interactions energy: -336.981 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.961 local terms energy: -129.103304 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -449.654982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.654982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.520776 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -122.250 Base-Backbone interact. energy: 0.118 local terms energy: -119.365983 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -369.104385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.104385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149310 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -92.525 Base-Backbone interact. energy: -0.034 local terms energy: -105.795529 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -577.908846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971714 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.583 local terms energy: -162.792200 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.063 (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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -559.219891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.463395 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.180 local terms energy: -166.913603 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.622 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: 150 Temperature: 1.000000 Total energy: -573.387896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618325 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.174 local terms energy: -163.720778 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.130 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -538.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.131991 (E_RNA) where: Base-Base interactions energy: -385.622 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.156 local terms energy: -153.354195 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -537.602615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.764676 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.070 local terms energy: -148.367438 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -43.005 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -479.170974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.170974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.581387 (E_RNA) where: Base-Base interactions energy: -347.445 where: short stacking energy: -126.948 Base-Backbone interact. energy: 0.927 local terms energy: -134.063969 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -32.544 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -472.372808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.232425 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -131.280 Base-Backbone interact. energy: 0.973 local terms energy: -127.060797 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -452.026793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.026793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.939656 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.938 local terms energy: -131.203256 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -449.245636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.245636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.565998 (E_RNA) where: Base-Base interactions energy: -332.247 where: short stacking energy: -124.598 Base-Backbone interact. energy: 0.833 local terms energy: -120.574253 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -330.362480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.362480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.464701 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -95.174 Base-Backbone interact. energy: 1.288 local terms energy: -98.179525 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 12.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -572.796065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032744 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.311 local terms energy: -158.189323 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.174 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -565.616944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027901 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.007 local terms energy: -161.149847 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -554.009249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166397 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -160.336 Base-Backbone interact. energy: 0.027 local terms energy: -152.703313 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -547.812214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152627 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.006 local terms energy: -151.031805 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -43.519 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: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.224090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.224090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404996 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.243 local terms energy: -150.301936 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -494.163711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.163711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179731 (E_RNA) where: Base-Base interactions energy: -357.200 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.532 local terms energy: -138.447208 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 2.016 (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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -493.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.351915 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -138.850 Base-Backbone interact. energy: 0.447 local terms energy: -134.779018 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -465.195589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.195589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.075030 (E_RNA) where: Base-Base interactions energy: -333.921 where: short stacking energy: -130.867 Base-Backbone interact. energy: 0.293 local terms energy: -134.446622 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -35.323 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -457.907887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.907887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.459383 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -129.402 Base-Backbone interact. energy: 1.513 local terms energy: -122.872114 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.551 (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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -312.371866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.371866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208195 (E_RNA) where: Base-Base interactions energy: -223.928 where: short stacking energy: -86.098 Base-Backbone interact. energy: 0.439 local terms energy: -98.616603 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -573.543023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704042 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.000 local terms energy: -170.510915 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -558.393470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.393470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487726 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.000 local terms energy: -160.610391 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.474 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -556.473757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552810 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.450426 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.159 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -546.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439272 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.218 local terms energy: -152.997142 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.735 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: 152 Temperature: 1.100000 Total energy: -542.040526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.040526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471702 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.003 local terms energy: -162.624852 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -478.896696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.597132 (E_RNA) where: Base-Base interactions energy: -349.805 where: short stacking energy: -131.379 Base-Backbone interact. energy: 1.332 local terms energy: -131.455137 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.700 (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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -477.407072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.407072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.733257 (E_RNA) where: Base-Base interactions energy: -349.617 where: short stacking energy: -122.570 Base-Backbone interact. energy: 0.145 local terms energy: -128.260509 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -479.683318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.683318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.159979 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -139.915 Base-Backbone interact. energy: 0.992 local terms energy: -126.786535 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -444.134467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.134467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.192893 (E_RNA) where: Base-Base interactions energy: -324.812 where: short stacking energy: -117.055 Base-Backbone interact. energy: -1.669 local terms energy: -121.020388 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -308.191293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.254108 (E_RNA) where: Base-Base interactions energy: -218.337 where: short stacking energy: -79.674 Base-Backbone interact. energy: -1.991 local terms energy: -96.926548 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 9.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -578.258468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405336 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.003 local terms energy: -168.963813 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -557.703208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027706 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.002 local terms energy: -157.091323 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -557.270911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672311 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.000 local terms energy: -156.239006 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -550.661529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900387 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.000 local terms energy: -157.757661 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -46.942 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -552.364971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653480 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.001 local terms energy: -155.778102 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -485.984333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.783417 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -131.335 Base-Backbone interact. energy: 0.560 local terms energy: -133.467737 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -468.405486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.102429 (E_RNA) where: Base-Base interactions energy: -347.026 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.379 local terms energy: -124.697422 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -457.269245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945389 (E_RNA) where: Base-Base interactions energy: -337.639 where: short stacking energy: -126.895 Base-Backbone interact. energy: 0.032 local terms energy: -122.337776 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -429.920447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.920447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.899920 (E_RNA) where: Base-Base interactions energy: -309.552 where: short stacking energy: -116.692 Base-Backbone interact. energy: 0.730 local terms energy: -127.077936 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -324.174374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.174374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.318749 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.107 local terms energy: -114.490365 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -575.689989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714760 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.002 local terms energy: -163.879847 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -568.539633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705335 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.028 local terms energy: -159.645352 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -561.559845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667365 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.279 local terms energy: -168.583478 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -556.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.902368 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.013 local terms energy: -159.805023 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -515.548961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151673 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.183 local terms energy: -142.817119 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -535.556627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918102 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.004 local terms energy: -155.853626 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -481.702006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.702006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.692955 (E_RNA) where: Base-Base interactions energy: -339.795 where: short stacking energy: -128.511 Base-Backbone interact. energy: 1.244 local terms energy: -144.141038 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -463.811406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.811406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900379 (E_RNA) where: Base-Base interactions energy: -338.996 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.275 local terms energy: -125.628996 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -464.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128795 (E_RNA) where: Base-Base interactions energy: -340.871 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.125 local terms energy: -126.287901 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -310.286844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.711964 (E_RNA) where: Base-Base interactions energy: -216.630 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.140 local terms energy: -104.942139 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 11.425 (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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -570.685139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805331 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.004 local terms energy: -158.845389 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.567 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: 155 Temperature: 0.950000 Total energy: -572.213453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456996 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.903947 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -45.896 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -564.354447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684625 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.007 local terms energy: -164.450526 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -560.816722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453041 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.262 local terms energy: -155.493389 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -505.265114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.265114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.181165 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -139.531 Base-Backbone interact. energy: 1.821 local terms energy: -139.810807 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -542.253763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.253763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501513 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.106 local terms energy: -149.372440 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -471.429918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.429918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.079717 (E_RNA) where: Base-Base interactions energy: -352.239 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.334 local terms energy: -122.462921 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -472.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.326194 (E_RNA) where: Base-Base interactions energy: -346.200 where: short stacking energy: -136.459 Base-Backbone interact. energy: 1.542 local terms energy: -128.667881 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -35.268 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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -455.767678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.767678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.862368 (E_RNA) where: Base-Base interactions energy: -337.734 where: short stacking energy: -124.161 Base-Backbone interact. energy: 2.274 local terms energy: -121.401564 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -313.668220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.668220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.207115 (E_RNA) where: Base-Base interactions energy: -221.190 where: short stacking energy: -80.583 Base-Backbone interact. energy: 3.667 local terms energy: -105.295416 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -572.965676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.965676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326319 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.025 local terms energy: -159.354645 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283925 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.168 local terms energy: -154.236820 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.690 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: 156 Temperature: 1.000000 Total energy: -550.574313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688551 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.004 local terms energy: -157.074722 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -550.554443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.554443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.873962 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.073 local terms energy: -145.178889 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -540.185079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436541 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.031 local terms energy: -153.042920 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -44.880 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: 156 Temperature: 1.150000 Total energy: -479.798582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.798582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.480391 (E_RNA) where: Base-Base interactions energy: -345.629 where: short stacking energy: -126.379 Base-Backbone interact. energy: -0.185 local terms energy: -137.666069 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -485.906707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.219915 (E_RNA) where: Base-Base interactions energy: -350.032 where: short stacking energy: -130.926 Base-Backbone interact. energy: -0.360 local terms energy: -136.828117 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -457.113657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.791758 (E_RNA) where: Base-Base interactions energy: -335.072 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.167 local terms energy: -125.553049 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -438.745127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.745127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.236371 (E_RNA) where: Base-Base interactions energy: -333.328 where: short stacking energy: -125.463 Base-Backbone interact. energy: 3.029 local terms energy: -109.937551 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -320.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.553384 (E_RNA) where: Base-Base interactions energy: -223.589 where: short stacking energy: -93.039 Base-Backbone interact. energy: 0.182 local terms energy: -109.146422 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -585.152128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356084 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.002 local terms energy: -163.645491 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -574.766805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875228 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.001 local terms energy: -164.687859 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.281 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: 157 Temperature: 1.000000 Total energy: -544.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838078 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.003 local terms energy: -151.119728 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -44.066 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -554.585778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793334 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.041 local terms energy: -155.162228 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -535.734037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.734037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981638 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.002 local terms energy: -146.222969 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -498.895104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.895104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.719170 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -147.565 Base-Backbone interact. energy: 3.347 local terms energy: -135.415358 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -475.563265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.563265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.433877 (E_RNA) where: Base-Base interactions energy: -351.219 where: short stacking energy: -130.137 Base-Backbone interact. energy: 0.349 local terms energy: -127.563830 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -462.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.045809 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -122.114 Base-Backbone interact. energy: 0.874 local terms energy: -131.908927 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -447.589338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.589338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470705 (E_RNA) where: Base-Base interactions energy: -325.194 where: short stacking energy: -115.248 Base-Backbone interact. energy: 1.142 local terms energy: -126.802253 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 2.881 (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: 157 Temperature: 1.350000 Total energy: -335.152460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.152460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.869119 (E_RNA) where: Base-Base interactions energy: -232.468 where: short stacking energy: -93.155 Base-Backbone interact. energy: 1.101 local terms energy: -116.502736 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -585.069347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139988 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.044 local terms energy: -164.208886 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.100 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -560.567568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810333 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -158.446 Base-Backbone interact. energy: 0.134 local terms energy: -159.164119 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.058 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -551.417160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689434 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.002 local terms energy: -159.725701 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.990 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -544.854545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.105877 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.589 local terms energy: -154.595007 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -536.625585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.625585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712264 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.088 local terms energy: -142.282813 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -503.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.715938 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.296 local terms energy: -140.327953 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -472.428902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.367039 (E_RNA) where: Base-Base interactions energy: -334.024 where: short stacking energy: -125.955 Base-Backbone interact. energy: 0.031 local terms energy: -140.374705 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -449.910871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.162376 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.405 local terms energy: -136.624350 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -436.431580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.431580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.800327 (E_RNA) where: Base-Base interactions energy: -328.320 where: short stacking energy: -122.556 Base-Backbone interact. energy: 0.605 local terms energy: -111.619832 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -331.416135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.416135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.945549 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -86.436 Base-Backbone interact. energy: -0.387 local terms energy: -95.398907 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -580.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036363 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.011 local terms energy: -167.033137 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -568.092061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394578 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.002 local terms energy: -156.704576 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -555.944095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235963 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.001 local terms energy: -159.533914 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -551.317534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408094 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.013 local terms energy: -157.247168 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -543.538521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017752 (E_RNA) where: Base-Base interactions energy: -392.703 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.005 local terms energy: -151.310385 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -504.702983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.702983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.992393 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -140.948 Base-Backbone interact. energy: 1.419 local terms energy: -130.765350 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -39.277 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -477.217651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.217651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.249713 (E_RNA) where: Base-Base interactions energy: -346.610 where: short stacking energy: -133.570 Base-Backbone interact. energy: 1.651 local terms energy: -133.290854 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -450.039158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.039158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.652765 (E_RNA) where: Base-Base interactions energy: -329.183 where: short stacking energy: -125.104 Base-Backbone interact. energy: -1.809 local terms energy: -126.660867 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 7.614 (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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -442.146451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.146451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.406756 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -123.975 Base-Backbone interact. energy: -0.991 local terms energy: -111.135790 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -353.006018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.006018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.993670 (E_RNA) where: Base-Base interactions energy: -237.180 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.510 local terms energy: -120.445649 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -573.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577735 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.001 local terms energy: -167.876350 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -575.926874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274085 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.123 local terms energy: -164.833387 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -552.763042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.763042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017405 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.518 local terms energy: -149.819702 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -556.325348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547763 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.005 local terms energy: -168.065194 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -532.649551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987654 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.043 local terms energy: -149.303151 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.300 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -492.185908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.579282 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.460 local terms energy: -130.391879 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -478.176264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.176264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.690484 (E_RNA) where: Base-Base interactions energy: -340.217 where: short stacking energy: -125.936 Base-Backbone interact. energy: 1.402 local terms energy: -140.875453 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -486.622914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.622914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.775725 (E_RNA) where: Base-Base interactions energy: -362.654 where: short stacking energy: -134.449 Base-Backbone interact. energy: 1.543 local terms energy: -126.664582 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -450.384619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.444205 (E_RNA) where: Base-Base interactions energy: -316.645 where: short stacking energy: -121.692 Base-Backbone interact. energy: 1.602 local terms energy: -139.835309 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -365.069253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.069253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.487562 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.607 local terms energy: -115.778458 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. 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: -575.276227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414793 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.008 local terms energy: -155.227310 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -570.756645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015714 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.002 local terms energy: -160.462763 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -563.210075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891204 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -164.561 Base-Backbone interact. energy: 0.586 local terms energy: -158.024901 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -540.426825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929664 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.587 local terms energy: -147.209699 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -550.243285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.451564 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.003 local terms energy: -156.466465 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -488.223626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.223626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.298007 (E_RNA) where: Base-Base interactions energy: -350.742 where: short stacking energy: -130.584 Base-Backbone interact. energy: 2.760 local terms energy: -141.315826 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.482 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -483.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.982659 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -134.574 Base-Backbone interact. energy: 0.763 local terms energy: -131.683311 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -464.507241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.507241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.219747 (E_RNA) where: Base-Base interactions energy: -333.735 where: short stacking energy: -119.668 Base-Backbone interact. energy: -1.755 local terms energy: -134.957105 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -464.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.584011 (E_RNA) where: Base-Base interactions energy: -338.719 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.894 local terms energy: -125.970965 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -364.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.267016 (E_RNA) where: Base-Base interactions energy: -270.229 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.207 local terms energy: -107.037144 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -572.611396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682745 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.004 local terms energy: -169.780470 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.181 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -568.919212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.170201 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.001 local terms energy: -163.099718 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -548.720426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.720426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.539196 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.124 local terms energy: -156.135485 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -46.596 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: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -547.185444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.185444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654010 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.111 local terms energy: -149.839762 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -546.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407771 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.037 local terms energy: -155.092108 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -478.104915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.104915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.465935 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.134 local terms energy: -127.727722 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -494.523299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.523299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.151768 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -144.743 Base-Backbone interact. energy: 6.128 local terms energy: -132.751798 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -471.328009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.328009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.292893 (E_RNA) where: Base-Base interactions energy: -326.322 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.460 local terms energy: -146.807167 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.965 (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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -427.797126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.797126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.057298 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -108.877 Base-Backbone interact. energy: 0.186 local terms energy: -108.245933 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -418.946307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.946307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.457667 (E_RNA) where: Base-Base interactions energy: -302.269 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.658 local terms energy: -118.531179 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -572.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027411 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.156 local terms energy: -164.709245 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -552.069194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160107 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.409 local terms energy: -156.941337 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -554.164624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522180 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.007 local terms energy: -162.734930 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -552.224703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115915 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.043 local terms energy: -155.658916 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.226 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -549.018735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294671 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.016 local terms energy: -153.627896 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.782 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -505.233337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.233337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.517837 (E_RNA) where: Base-Base interactions energy: -364.869 where: short stacking energy: -137.868 Base-Backbone interact. energy: 0.459 local terms energy: -141.108698 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -476.462715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.462715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.659053 (E_RNA) where: Base-Base interactions energy: -348.649 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.276 local terms energy: -127.733994 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -33.221 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -469.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.446218 (E_RNA) where: Base-Base interactions energy: -344.995 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.938 local terms energy: -124.513543 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -36.157 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -441.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.230024 (E_RNA) where: Base-Base interactions energy: -317.935 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.267 local terms energy: -128.028374 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 4.235 (S_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: 163 Temperature: 1.350000 Total energy: -426.115327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.115327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.523710 (E_RNA) where: Base-Base interactions energy: -308.066 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.341 local terms energy: -120.158858 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -562.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568588 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.052 local terms energy: -161.490063 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -565.126423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345562 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.804129 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -553.055251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180424 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.043 local terms energy: -151.546333 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.150 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -551.946966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232274 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.002 local terms energy: -153.051441 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -47.193 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: 164 Temperature: 1.100000 Total energy: -548.976733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247808 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.005 local terms energy: -150.725167 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.154 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -485.702909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470720 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -135.876 Base-Backbone interact. energy: -1.186 local terms energy: -116.299289 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -485.576031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.576031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.041636 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -132.686 Base-Backbone interact. energy: 0.540 local terms energy: -135.251877 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -466.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.782753 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -123.707 Base-Backbone interact. energy: 0.358 local terms energy: -118.426765 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -442.922972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.922972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.457335 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -127.609 Base-Backbone interact. energy: -1.783 local terms energy: -133.041882 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -398.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.900004 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -108.178 Base-Backbone interact. energy: 1.357 local terms energy: -109.858482 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -561.907715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.434698 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.002 local terms energy: -164.234869 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -570.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.725281 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.002 local terms energy: -167.777404 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -48.100 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -564.125862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446178 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.015 local terms energy: -160.336627 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -554.883148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216949 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.018 local terms energy: -155.219761 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -532.717265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.717265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173779 (E_RNA) where: Base-Base interactions energy: -386.012 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.105 local terms energy: -147.056950 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -487.278597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.155620 (E_RNA) where: Base-Base interactions energy: -353.801 where: short stacking energy: -130.673 Base-Backbone interact. energy: 0.070 local terms energy: -134.425192 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -37.400 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -486.321352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.321352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913808 (E_RNA) where: Base-Base interactions energy: -352.274 where: short stacking energy: -133.350 Base-Backbone interact. energy: 2.396 local terms energy: -137.035765 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -448.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.432914 (E_RNA) where: Base-Base interactions energy: -331.568 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.175 local terms energy: -121.690260 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -453.713743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203642 (E_RNA) where: Base-Base interactions energy: -340.602 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.210 local terms energy: -113.391788 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -31.127 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -401.880641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602241 (E_RNA) where: Base-Base interactions energy: -276.814 where: short stacking energy: -109.561 Base-Backbone interact. energy: 0.449 local terms energy: -130.197801 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -575.986718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.185905 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.144 local terms energy: -163.763550 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -563.642474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.642474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708693 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.063 local terms energy: -165.513829 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -562.060216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.342786 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.083 local terms energy: -154.201842 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -551.473089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.473089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804010 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.001 local terms energy: -152.203645 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -495.865358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.865358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330092 (E_RNA) where: Base-Base interactions energy: -361.858 where: short stacking energy: -139.243 Base-Backbone interact. energy: -0.589 local terms energy: -133.883063 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -520.356002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.449034 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.008 local terms energy: -137.127282 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -485.658789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.658789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158114 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -130.088 Base-Backbone interact. energy: 0.613 local terms energy: -142.528355 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -474.445489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.445489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010673 (E_RNA) where: Base-Base interactions energy: -333.650 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.434 local terms energy: -140.927250 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -33.552 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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -451.753525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.173886 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -114.451 Base-Backbone interact. energy: 3.434 local terms energy: -128.064538 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 4.420 (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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -408.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.644785 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -102.903 Base-Backbone interact. energy: 4.166 local terms energy: -110.134282 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -577.161226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242230 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.002 local terms energy: -165.605044 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -53.311 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -572.884252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100028 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.046 local terms energy: -162.317956 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.059 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: 167 Temperature: 1.000000 Total energy: -568.554505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.554505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875689 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.025 local terms energy: -166.624300 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -557.202431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494655 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.241 local terms energy: -155.342518 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -494.784284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.784284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948108 (E_RNA) where: Base-Base interactions energy: -363.237 where: short stacking energy: -131.723 Base-Backbone interact. energy: 1.291 local terms energy: -133.001981 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -536.898207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.898207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824970 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.033 local terms energy: -155.502189 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.437 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -495.792424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778329 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -146.970 Base-Backbone interact. energy: 2.691 local terms energy: -130.524146 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -484.739144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419227 (E_RNA) where: Base-Base interactions energy: -352.097 where: short stacking energy: -139.309 Base-Backbone interact. energy: -1.644 local terms energy: -131.679066 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -451.325243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.775737 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.568 local terms energy: -123.868739 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -34.324 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -408.033053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.033053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.934686 (E_RNA) where: Base-Base interactions energy: -288.885 where: short stacking energy: -101.067 Base-Backbone interact. energy: -1.626 local terms energy: -119.423264 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -575.960705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073780 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.576 local terms energy: -166.534694 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -574.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120942 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.089 local terms energy: -163.714445 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -557.333583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.417074 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.011 local terms energy: -159.499428 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -556.551912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564567 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.000 local terms energy: -153.755800 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -537.257774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525748 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.246 local terms energy: -139.122324 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -47.951 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -485.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.464816 (E_RNA) where: Base-Base interactions energy: -349.041 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.835 local terms energy: -138.588297 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -486.355443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.355443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.181656 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -128.306 Base-Backbone interact. energy: 1.281 local terms energy: -147.067144 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -476.776817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.776817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493219 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -130.206 Base-Backbone interact. energy: 0.082 local terms energy: -119.654234 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -34.016 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -466.021616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.021616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.195901 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -130.357 Base-Backbone interact. energy: 1.015 local terms energy: -135.092103 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -363.816344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.816344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.283913 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.627 local terms energy: -113.309505 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -585.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139638 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.241 local terms energy: -168.586038 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -563.152514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.334498 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.003 local terms energy: -159.778265 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.419 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -561.989999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018941 (E_RNA) where: Base-Base interactions energy: -403.639 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.152 local terms energy: -158.228087 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.282 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -560.015082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238090 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -149.635888 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -51.005 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -542.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.377095 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.029 local terms energy: -152.980656 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -45.539 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -488.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379737 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -123.397 Base-Backbone interact. energy: -1.482 local terms energy: -138.635959 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -458.347925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.347925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.176770 (E_RNA) where: Base-Base interactions energy: -332.680 where: short stacking energy: -123.261 Base-Backbone interact. energy: 0.096 local terms energy: -128.593096 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -34.981 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -480.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058270 (E_RNA) where: Base-Base interactions energy: -354.380 where: short stacking energy: -131.644 Base-Backbone interact. energy: 2.182 local terms energy: -128.860274 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -33.919 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -457.572178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.572178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.128564 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -125.529 Base-Backbone interact. energy: 2.870 local terms energy: -117.838955 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -34.185 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -370.170329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.170329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.322108 (E_RNA) where: Base-Base interactions energy: -270.724 where: short stacking energy: -102.767 Base-Backbone interact. energy: -0.393 local terms energy: -103.205216 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -573.426108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441210 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.006 local terms energy: -161.582492 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -564.102676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.102676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863887 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.002 local terms energy: -154.201578 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -555.685844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339273 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.002 local terms energy: -154.991160 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -549.685455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096470 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.198 local terms energy: -154.369452 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -538.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.311345 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.006 local terms energy: -154.143717 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -493.838680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.838680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.546921 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -133.338 Base-Backbone interact. energy: 3.130 local terms energy: -137.308828 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -488.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512282 (E_RNA) where: Base-Base interactions energy: -356.718 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.134 local terms energy: -131.660062 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -454.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.267986 (E_RNA) where: Base-Base interactions energy: -333.275 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.686 local terms energy: -124.307182 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -496.600984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889156 (E_RNA) where: Base-Base interactions energy: -356.931 where: short stacking energy: -138.291 Base-Backbone interact. energy: 1.890 local terms energy: -141.847674 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -37.803 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: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -428.750421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.750421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.000046 (E_RNA) where: Base-Base interactions energy: -313.475 where: short stacking energy: -111.926 Base-Backbone interact. energy: 0.769 local terms energy: -118.293697 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 2.250 (S_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: 171 Temperature: 0.900000 Total energy: -565.590659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639886 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.238 local terms energy: -156.643471 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -566.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157160 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.164 local terms energy: -154.672207 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -562.553021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.553021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126272 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.242 local terms energy: -160.549012 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -546.870150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904059 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.009 local terms energy: -152.674121 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -548.984430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358684 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.001 local terms energy: -149.806298 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -50.452 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -486.385234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.831011 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.513 local terms energy: -132.772529 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -34.031 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -496.000912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.000912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.649644 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -140.524 Base-Backbone interact. energy: -0.691 local terms energy: -135.484313 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -481.398574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.398574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270062 (E_RNA) where: Base-Base interactions energy: -357.015 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.027 local terms energy: -125.227894 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -460.480186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236265 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -122.882 Base-Backbone interact. energy: 0.286 local terms energy: -138.112861 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -441.252526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.252526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.685776 (E_RNA) where: Base-Base interactions energy: -324.896 where: short stacking energy: -117.244 Base-Backbone interact. energy: 0.667 local terms energy: -118.457422 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -575.296427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.336632 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.063 local terms energy: -155.781975 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.745 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -554.744710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856200 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.000 local terms energy: -157.120344 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -556.341559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531828 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.014 local terms energy: -156.816946 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.190 (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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -551.050713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167688 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.004 local terms energy: -155.168802 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -540.446831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945103 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.206 local terms energy: -155.536722 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -499.177970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899090 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -129.808 Base-Backbone interact. energy: 0.717 local terms energy: -141.398794 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.417 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -486.633660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.566789 (E_RNA) where: Base-Base interactions energy: -350.942 where: short stacking energy: -133.268 Base-Backbone interact. energy: -1.352 local terms energy: -135.272000 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -36.034 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -466.315124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.743048 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.241 local terms energy: -140.644298 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -34.364 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: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -436.424379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.424379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919958 (E_RNA) where: Base-Base interactions energy: -319.291 where: short stacking energy: -108.241 Base-Backbone interact. energy: 7.297 local terms energy: -125.925981 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -448.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.593181 (E_RNA) where: Base-Base interactions energy: -329.292 where: short stacking energy: -129.248 Base-Backbone interact. energy: -1.393 local terms energy: -119.908627 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -570.485812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887431 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.000 local terms energy: -164.730563 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -558.423207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709994 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.020 local terms energy: -155.465819 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -556.232728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872511 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.008 local terms energy: -158.019613 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -556.090859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149370 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.004 local terms energy: -161.160603 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -550.624246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973843 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.001 local terms energy: -157.868348 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -482.798540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.798540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.367798 (E_RNA) where: Base-Base interactions energy: -354.046 where: short stacking energy: -131.767 Base-Backbone interact. energy: 5.599 local terms energy: -134.920090 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -480.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562520 (E_RNA) where: Base-Base interactions energy: -351.265 where: short stacking energy: -130.468 Base-Backbone interact. energy: -1.489 local terms energy: -127.807917 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.603 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: 173 Temperature: 1.250000 Total energy: -458.602587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.602587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.850251 (E_RNA) where: Base-Base interactions energy: -341.369 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.312 local terms energy: -119.168516 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.248 (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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -449.620027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.620027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401411 (E_RNA) where: Base-Base interactions energy: -324.725 where: short stacking energy: -118.065 Base-Backbone interact. energy: 1.706 local terms energy: -127.382764 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -446.108586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.108586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560154 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -126.717 Base-Backbone interact. energy: 0.982 local terms energy: -112.290564 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -565.506442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918693 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.248 local terms energy: -154.027726 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.616 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -559.216668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389207 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.003 local terms energy: -153.407099 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -555.275244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554932 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.158 local terms energy: -160.060671 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -540.710422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.932389 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.002 local terms energy: -151.084715 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -544.969612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528898 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.005 local terms energy: -143.352901 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.559 (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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -485.972886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.394850 (E_RNA) where: Base-Base interactions energy: -361.607 where: short stacking energy: -133.864 Base-Backbone interact. energy: 1.004 local terms energy: -125.790966 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.146 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -488.355345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.095492 (E_RNA) where: Base-Base interactions energy: -367.994 where: short stacking energy: -136.912 Base-Backbone interact. energy: 1.042 local terms energy: -122.142843 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -36.888 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -460.762647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.315687 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.586 local terms energy: -120.551833 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 3.553 (S_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: 174 Temperature: 1.300000 Total energy: -444.970101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.970101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443123 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -127.554 Base-Backbone interact. energy: 1.082 local terms energy: -116.158374 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -33.645 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -450.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.604829 (E_RNA) where: Base-Base interactions energy: -338.529 where: short stacking energy: -120.616 Base-Backbone interact. energy: 2.112 local terms energy: -115.188540 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -569.863707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.863707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067562 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.130 local terms energy: -161.109533 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -566.051673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.213885 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.003 local terms energy: -159.531269 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -563.969211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.969211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323582 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.240 local terms energy: -159.610528 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -554.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767071 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.003 local terms energy: -157.091789 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.108 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -548.790743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125128 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.027 local terms energy: -147.071185 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -48.580 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -494.912744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127221 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -134.024 Base-Backbone interact. energy: 0.365 local terms energy: -129.105379 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -471.127857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.042516 (E_RNA) where: Base-Base interactions energy: -339.222 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.442 local terms energy: -135.377949 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -466.670110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.452976 (E_RNA) where: Base-Base interactions energy: -353.749 where: short stacking energy: -135.219 Base-Backbone interact. energy: 4.439 local terms energy: -122.143332 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -447.066867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.066867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.091138 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -127.374 Base-Backbone interact. energy: 1.284 local terms energy: -119.870316 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -442.952144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.952144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.362174 (E_RNA) where: Base-Base interactions energy: -334.451 where: short stacking energy: -123.826 Base-Backbone interact. energy: 1.962 local terms energy: -110.873603 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -31.394 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -572.739838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.739838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960803 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.001 local terms energy: -161.189916 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -52.232 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -566.372588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490575 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.214 local terms energy: -159.828169 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.118 (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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -559.338128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601780 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.592 local terms energy: -163.812803 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -557.898751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.898751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078066 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.001 local terms energy: -157.213878 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -552.281082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514318 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.000 local terms energy: -148.713009 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.510 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: 176 Temperature: 1.150000 Total energy: -485.918970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.918970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019137 (E_RNA) where: Base-Base interactions energy: -346.797 where: short stacking energy: -128.358 Base-Backbone interact. energy: 0.373 local terms energy: -140.594285 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.236 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -474.249376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.249376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.683201 (E_RNA) where: Base-Base interactions energy: -343.013 where: short stacking energy: -131.178 Base-Backbone interact. energy: 0.448 local terms energy: -132.118114 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -32.671 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -469.107818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.107818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638545 (E_RNA) where: Base-Base interactions energy: -338.922 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.828 local terms energy: -129.888545 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -34.190 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -445.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.325186 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -126.563 Base-Backbone interact. energy: 3.088 local terms energy: -120.402180 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -422.543216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.543216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.523844 (E_RNA) where: Base-Base interactions energy: -304.432 where: short stacking energy: -110.286 Base-Backbone interact. energy: 0.427 local terms energy: -121.519202 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -576.146094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416368 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.086 local terms energy: -167.280491 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -563.144531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.144531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185646 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.008 local terms energy: -160.179197 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -557.725492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195967 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -152.931118 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -557.537610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767529 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.001 local terms energy: -161.363316 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -46.548 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -542.021036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318692 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.112 local terms energy: -150.427475 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.820 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -471.345773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.345773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.793559 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -129.224 Base-Backbone interact. energy: 1.163 local terms energy: -118.524754 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -32.409 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -488.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.757980 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -136.148 Base-Backbone interact. energy: 0.075 local terms energy: -130.593248 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -37.047 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -454.122349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.122349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.520334 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -117.789 Base-Backbone interact. energy: 2.176 local terms energy: -137.263982 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -452.281262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.281262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.146644 (E_RNA) where: Base-Base interactions energy: -344.729 where: short stacking energy: -128.795 Base-Backbone interact. energy: 0.063 local terms energy: -108.480992 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -443.793786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.793786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.233254 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.586 local terms energy: -118.172773 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -570.108324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601539 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -156.917443 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -567.329707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800697 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.004 local terms energy: -167.697783 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -562.510866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795894 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.005 local terms energy: -159.423485 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -547.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301441 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.124 local terms energy: -156.197429 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -538.411487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.411487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556120 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -153.978 Base-Backbone interact. energy: 0.543 local terms energy: -145.296067 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -491.781309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.017422 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -133.056 Base-Backbone interact. energy: -1.385 local terms energy: -137.230894 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -463.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898000 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.506 local terms energy: -137.240140 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -447.038876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.977008 (E_RNA) where: Base-Base interactions energy: -340.309 where: short stacking energy: -126.792 Base-Backbone interact. energy: 0.725 local terms energy: -110.393128 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -461.622149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.622149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.772715 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.896 local terms energy: -122.876468 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -438.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.512218 (E_RNA) where: Base-Base interactions energy: -326.607 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.162 local terms energy: -112.820534 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 1.436 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -574.881140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934522 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.177 local terms energy: -165.464604 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -544.848057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057199 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.189 local terms energy: -154.234752 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -44.742 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: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -565.799694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260079 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.001 local terms energy: -166.243530 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -545.354742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503743 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.203 local terms energy: -148.103518 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -538.547582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699595 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.009 local terms energy: -155.412573 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -46.885 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -501.635957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.635957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.242433 (E_RNA) where: Base-Base interactions energy: -369.624 where: short stacking energy: -138.184 Base-Backbone interact. energy: -1.285 local terms energy: -131.333503 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -480.310850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.310850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.036869 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -133.287 Base-Backbone interact. energy: 1.795 local terms energy: -136.849386 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -460.974213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.974213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.958817 (E_RNA) where: Base-Base interactions energy: -344.137 where: short stacking energy: -129.085 Base-Backbone interact. energy: 4.447 local terms energy: -122.268695 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -35.315 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -469.940353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.940353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.524350 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.691 local terms energy: -118.799065 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -33.699 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -443.054432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.012095 (E_RNA) where: Base-Base interactions energy: -324.654 where: short stacking energy: -115.602 Base-Backbone interact. energy: 1.550 local terms energy: -123.908851 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -577.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598432 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.004 local terms energy: -168.604841 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.652 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -557.788133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009389 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.333 local terms energy: -156.996947 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -562.483252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630931 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.049 local terms energy: -157.476993 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -551.656263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.656263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954896 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.001 local terms energy: -146.391648 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -525.753366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.753366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.059531 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.001 local terms energy: -148.688500 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -44.126 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: 180 Temperature: 1.150000 Total energy: -491.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.366393 (E_RNA) where: Base-Base interactions energy: -352.535 where: short stacking energy: -127.894 Base-Backbone interact. energy: 0.034 local terms energy: -139.865444 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -37.692 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -471.954719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.880326 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -131.497 Base-Backbone interact. energy: 1.571 local terms energy: -123.456321 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -460.053468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.053468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471619 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -130.863 Base-Backbone interact. energy: 1.477 local terms energy: -128.376225 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -451.263393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.672306 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -123.351 Base-Backbone interact. energy: 1.225 local terms energy: -125.334663 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -470.738185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362592 (E_RNA) where: Base-Base interactions energy: -344.488 where: short stacking energy: -126.792 Base-Backbone interact. energy: 0.650 local terms energy: -128.525206 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -576.509035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537626 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.460636 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -47.476 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -569.903870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031932 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.037181 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.315646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451046 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.006 local terms energy: -160.883524 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.221 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -540.812079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.000687 (E_RNA) where: Base-Base interactions energy: -395.041 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.005 local terms energy: -145.955006 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -536.014660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.014660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.348803 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.043 local terms energy: -138.201604 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -45.567 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -484.923477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.552748 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -137.091 Base-Backbone interact. energy: -1.383 local terms energy: -129.519221 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -489.423643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.423643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.455705 (E_RNA) where: Base-Base interactions energy: -351.354 where: short stacking energy: -132.299 Base-Backbone interact. energy: 0.209 local terms energy: -139.310875 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -473.371664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136747 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -129.363 Base-Backbone interact. energy: -1.116 local terms energy: -125.147073 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -32.946 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -445.222129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.222129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.365778 (E_RNA) where: Base-Base interactions energy: -317.621 where: short stacking energy: -112.680 Base-Backbone interact. energy: 4.995 local terms energy: -136.740199 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 4.144 (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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -442.059432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.059432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.366488 (E_RNA) where: Base-Base interactions energy: -336.551 where: short stacking energy: -117.723 Base-Backbone interact. energy: 0.802 local terms energy: -112.617615 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -577.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827419 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.000 local terms energy: -167.580364 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.385 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -567.252098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.478983 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.592 local terms energy: -168.188898 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.782 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -558.085490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176299 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.221 local terms energy: -157.287341 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -544.348106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491017 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.008 local terms energy: -149.148574 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -539.706245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.706245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153891 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -151.548 Base-Backbone interact. energy: 0.246 local terms energy: -145.463767 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -493.444359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091901 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.611 local terms energy: -136.118175 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -39.563 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: 182 Temperature: 1.200000 Total energy: -469.729740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.815352 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -131.823 Base-Backbone interact. energy: 3.321 local terms energy: -130.973838 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -484.817249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.817249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.934686 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.566 local terms energy: -131.582101 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -436.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.197456 (E_RNA) where: Base-Base interactions energy: -319.377 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.818 local terms energy: -125.002252 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -441.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.992115 (E_RNA) where: Base-Base interactions energy: -322.892 where: short stacking energy: -117.836 Base-Backbone interact. energy: 0.674 local terms energy: -122.773709 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 3.374 (S_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: 183 Temperature: 0.900000 Total energy: -573.920049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213976 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.002 local terms energy: -163.252615 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -560.799770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258658 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.064 local terms energy: -153.217145 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.711 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -553.143685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208753 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.005 local terms energy: -158.265228 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -541.566691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934038 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.094 local terms energy: -150.764973 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -45.886 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -540.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640515 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.002 local terms energy: -155.816419 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -470.277128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.277128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144542 (E_RNA) where: Base-Base interactions energy: -335.471 where: short stacking energy: -127.696 Base-Backbone interact. energy: 1.232 local terms energy: -144.455304 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -472.620184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.620184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.927449 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.021 local terms energy: -122.281650 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -481.052474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.052474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394939 (E_RNA) where: Base-Base interactions energy: -349.184 where: short stacking energy: -129.446 Base-Backbone interact. energy: 1.015 local terms energy: -133.225657 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.415 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -450.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.572574 (E_RNA) where: Base-Base interactions energy: -333.176 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.231 local terms energy: -120.165904 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -452.724620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.724620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.976525 (E_RNA) where: Base-Base interactions energy: -327.860 where: short stacking energy: -119.072 Base-Backbone interact. energy: 0.385 local terms energy: -128.502133 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -576.657240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.657240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814553 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.159 local terms energy: -166.698454 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -567.705839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.930743 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.003 local terms energy: -157.554798 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -558.537748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.537748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946636 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.006 local terms energy: -159.667092 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -540.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186753 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.285 local terms energy: -149.743032 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -554.658259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749500 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.040 local terms energy: -155.849786 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.414 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -472.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.294154 (E_RNA) where: Base-Base interactions energy: -357.195 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.051 local terms energy: -117.150217 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -480.483473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147217 (E_RNA) where: Base-Base interactions energy: -348.056 where: short stacking energy: -126.600 Base-Backbone interact. energy: 1.695 local terms energy: -134.785785 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -464.659682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.659682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.783389 (E_RNA) where: Base-Base interactions energy: -344.041 where: short stacking energy: -137.264 Base-Backbone interact. energy: -1.374 local terms energy: -121.368511 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -458.694480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.694480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.672751 (E_RNA) where: Base-Base interactions energy: -335.033 where: short stacking energy: -130.545 Base-Backbone interact. energy: 0.454 local terms energy: -125.093793 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -445.907838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.907838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729074 (E_RNA) where: Base-Base interactions energy: -329.171 where: short stacking energy: -111.568 Base-Backbone interact. energy: 1.547 local terms energy: -123.105038 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -577.365071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759384 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.012 local terms energy: -168.935723 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -572.818383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156947 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.001 local terms energy: -166.385431 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -550.423502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.423502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.851843 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.005 local terms energy: -154.756896 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.310 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: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -552.617723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880685 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.006 local terms energy: -151.472236 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -527.479981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.479981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708995 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.002 local terms energy: -147.860984 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -483.510609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.510609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.159918 (E_RNA) where: Base-Base interactions energy: -356.449 where: short stacking energy: -132.175 Base-Backbone interact. energy: 1.195 local terms energy: -128.905758 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -486.862361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329405 (E_RNA) where: Base-Base interactions energy: -354.192 where: short stacking energy: -127.969 Base-Backbone interact. energy: 2.068 local terms energy: -137.205225 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -39.985 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -471.931285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.931285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.399190 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.306 local terms energy: -136.975758 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.283 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -455.146792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.146792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.555093 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -120.896 Base-Backbone interact. energy: 1.022 local terms energy: -135.919615 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 4.408 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -436.918285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.918285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.799347 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.088 local terms energy: -119.482608 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -571.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.544394 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.003 local terms energy: -160.706447 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -567.380059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697891 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.005 local terms energy: -164.869447 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -560.318446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813077 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.045 local terms energy: -159.323323 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -553.203309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632524 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.298 local terms energy: -154.928443 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -46.772 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -534.330854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.330854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.600170 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.003 local terms energy: -150.906681 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -44.668 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -473.042051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.366928 (E_RNA) where: Base-Base interactions energy: -346.729 where: short stacking energy: -133.271 Base-Backbone interact. energy: -1.336 local terms energy: -130.301906 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -491.418461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092867 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -135.265 Base-Backbone interact. energy: -2.122 local terms energy: -134.384472 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -459.924432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.204889 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -122.119 Base-Backbone interact. energy: 4.420 local terms energy: -138.326540 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 4.280 (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: 186 Temperature: 1.300000 Total energy: -443.618311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.618311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.822842 (E_RNA) where: Base-Base interactions energy: -319.315 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.053 local terms energy: -128.454821 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 4.205 (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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -432.642564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.642564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.523220 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -119.127 Base-Backbone interact. energy: 1.016 local terms energy: -110.424891 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 2.881 (S_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: 187 Temperature: 0.900000 Total energy: -570.510084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743841 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.211 local terms energy: -158.611920 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -50.594 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -568.304743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820889 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.937943 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.394 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -561.226834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382032 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.001 local terms energy: -160.077823 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -47.322 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -540.279702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606237 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.043 local terms energy: -147.677422 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.361 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: 187 Temperature: 1.100000 Total energy: -548.810487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.810487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307874 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.284 local terms energy: -154.094535 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.077 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -484.398199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.398199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.193581 (E_RNA) where: Base-Base interactions energy: -359.068 where: short stacking energy: -130.310 Base-Backbone interact. energy: 3.958 local terms energy: -133.654508 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -485.189379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.189379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540193 (E_RNA) where: Base-Base interactions energy: -351.385 where: short stacking energy: -123.175 Base-Backbone interact. energy: 1.377 local terms energy: -136.532323 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -433.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.410751 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -123.598 Base-Backbone interact. energy: 1.006 local terms energy: -130.031067 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -443.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.227449 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -112.060 Base-Backbone interact. energy: 0.201 local terms energy: -117.439096 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -441.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.305245 (E_RNA) where: Base-Base interactions energy: -330.528 where: short stacking energy: -117.478 Base-Backbone interact. energy: 0.544 local terms energy: -115.321618 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -575.948965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600439 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.243 local terms energy: -167.925422 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -565.440853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132593 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.217 local terms energy: -163.131078 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -558.360140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510875 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.006 local terms energy: -159.529607 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.353 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -540.870170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043977 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.122 local terms energy: -143.916724 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -490.727230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.727230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.247642 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -133.251 Base-Backbone interact. energy: 0.847 local terms energy: -142.365016 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -528.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.527667 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.011 local terms energy: -147.604438 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.900 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -482.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.319902 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.132 local terms energy: -127.712313 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -38.213 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -457.605022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.605022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.493690 (E_RNA) where: Base-Base interactions energy: -339.620 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.531 local terms energy: -118.342722 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -451.833853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.833853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608623 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.503 local terms energy: -125.214504 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -439.850447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.850447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.801424 (E_RNA) where: Base-Base interactions energy: -325.821 where: short stacking energy: -113.708 Base-Backbone interact. energy: 1.934 local terms energy: -118.914415 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -578.309709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508200 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.000 local terms energy: -168.287044 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -556.371949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.121006 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.101 local terms energy: -155.530010 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -556.811129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347200 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.751 local terms energy: -161.430961 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -554.088875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213737 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.001 local terms energy: -157.135864 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -47.619 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -502.912418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155524 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.911 local terms energy: -129.402410 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.007 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: 189 Temperature: 1.150000 Total energy: -531.924252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237338 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.655 local terms energy: -134.855465 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -45.445 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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -470.439314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.439314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.046462 (E_RNA) where: Base-Base interactions energy: -338.558 where: short stacking energy: -124.330 Base-Backbone interact. energy: 0.254 local terms energy: -132.741620 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -479.402014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.402014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.898113 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.773 local terms energy: -133.383405 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -36.533 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: 189 Temperature: 1.300000 Total energy: -454.167611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.167611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.102705 (E_RNA) where: Base-Base interactions energy: -337.516 where: short stacking energy: -119.047 Base-Backbone interact. energy: 0.311 local terms energy: -118.898082 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -31.441 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -428.859243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.859243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.805402 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -123.861 Base-Backbone interact. energy: 4.606 local terms energy: -108.389267 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -567.445803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807556 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.003 local terms energy: -164.141782 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -570.617486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757026 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.000 local terms energy: -161.126464 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -50.391 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -548.073665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.874612 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.050 local terms energy: -147.608401 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -548.055993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125353 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.016 local terms energy: -154.940356 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -547.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.275387 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.050 local terms energy: -151.279575 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.345 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -487.636291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.636291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.953942 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -131.265 Base-Backbone interact. energy: 2.268 local terms energy: -136.083010 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -35.653 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -487.616872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.616872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.953952 (E_RNA) where: Base-Base interactions energy: -346.761 where: short stacking energy: -130.575 Base-Backbone interact. energy: -0.123 local terms energy: -144.179235 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 3.337 (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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -461.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.701849 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -132.331 Base-Backbone interact. energy: 2.023 local terms energy: -127.925110 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -464.049873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.049873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.807426 (E_RNA) where: Base-Base interactions energy: -338.378 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.308 local terms energy: -126.554243 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -424.421456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.421456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.185543 (E_RNA) where: Base-Base interactions energy: -315.559 where: short stacking energy: -112.798 Base-Backbone interact. energy: 2.788 local terms energy: -117.414833 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 5.764 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -564.747120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.747120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914984 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.104 local terms energy: -155.747015 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -571.067161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188477 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.011 local terms energy: -156.492319 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.327 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -547.551270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860429 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.077 local terms energy: -150.926809 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.413 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -559.006112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067790 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.218 local terms energy: -157.164625 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -46.011 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: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -545.488259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.593190 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.001 local terms energy: -146.267453 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -478.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.806697 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -124.782 Base-Backbone interact. energy: 0.739 local terms energy: -139.489058 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -474.192851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.192851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.473350 (E_RNA) where: Base-Base interactions energy: -340.602 where: short stacking energy: -133.356 Base-Backbone interact. energy: 2.139 local terms energy: -137.009795 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -33.740 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -479.018882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.018882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.647753 (E_RNA) where: Base-Base interactions energy: -348.034 where: short stacking energy: -131.307 Base-Backbone interact. energy: 4.780 local terms energy: -136.393725 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -458.372380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.372380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.262534 (E_RNA) where: Base-Base interactions energy: -335.929 where: short stacking energy: -124.457 Base-Backbone interact. energy: 0.298 local terms energy: -125.631256 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -33.975 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -398.116819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.116819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.983863 (E_RNA) where: Base-Base interactions energy: -290.352 where: short stacking energy: -110.090 Base-Backbone interact. energy: 0.009 local terms energy: -112.640491 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 4.867 (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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -568.347863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620629 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.001 local terms energy: -163.313834 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -572.915445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499160 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.002 local terms energy: -163.027611 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -555.973453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211554 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.005 local terms energy: -153.737916 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -546.064371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.572176 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.007 local terms energy: -161.012410 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -551.915368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157182 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.085 local terms energy: -159.570603 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -487.361971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.361971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.571487 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.515 local terms energy: -133.084968 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -478.627029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.627029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127749 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.160 local terms energy: -124.787971 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -483.308124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.308124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.238761 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -131.697 Base-Backbone interact. energy: 1.294 local terms energy: -131.824636 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.981 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -470.666820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.666820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.284018 (E_RNA) where: Base-Base interactions energy: -324.222 where: short stacking energy: -109.004 Base-Backbone interact. energy: 0.048 local terms energy: -147.110505 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -33.236 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -425.860123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.860123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.177210 (E_RNA) where: Base-Base interactions energy: -312.920 where: short stacking energy: -104.685 Base-Backbone interact. energy: 0.280 local terms energy: -114.536585 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -572.265438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.346103 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.117 local terms energy: -166.436262 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -51.917 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -573.336817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399917 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.334 local terms energy: -167.333849 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -48.876 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -570.996097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221853 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -163.952208 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -543.946890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326076 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.102 local terms energy: -154.456994 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -533.241040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508168 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.032 local terms energy: -149.741269 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -503.318812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.318812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007936 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -148.015 Base-Backbone interact. energy: 0.142 local terms energy: -133.733902 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -472.370100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.370100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.777273 (E_RNA) where: Base-Base interactions energy: -348.082 where: short stacking energy: -136.547 Base-Backbone interact. energy: 1.972 local terms energy: -129.666854 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 3.407 (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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -458.241944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.241944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820416 (E_RNA) where: Base-Base interactions energy: -335.763 where: short stacking energy: -129.355 Base-Backbone interact. energy: 0.192 local terms energy: -127.249418 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 4.578 (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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -460.679278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.180281 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -130.325 Base-Backbone interact. energy: 2.005 local terms energy: -119.758679 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -417.761948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.761948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.197263 (E_RNA) where: Base-Base interactions energy: -305.342 where: short stacking energy: -115.431 Base-Backbone interact. energy: 0.338 local terms energy: -114.193275 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -569.160841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674824 (E_RNA) where: Base-Base interactions energy: -407.216 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.457741 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -566.999599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365734 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.052 local terms energy: -159.457035 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.799 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -550.255653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465037 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.018 local terms energy: -151.702809 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.260894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322180 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.324 local terms energy: -148.731717 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.398 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -550.791417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.791417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962362 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.020 local terms energy: -156.398246 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -501.942975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.942975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.426197 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -143.961 Base-Backbone interact. energy: 0.950 local terms energy: -129.302994 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -471.798834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.798834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732552 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.641 local terms energy: -118.867712 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -467.428207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.428207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292802 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -127.808 Base-Backbone interact. energy: 5.561 local terms energy: -122.590963 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -460.955613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.955613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.672057 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.141 local terms energy: -128.900648 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -415.060633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.060633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411931 (E_RNA) where: Base-Base interactions energy: -314.994 where: short stacking energy: -104.941 Base-Backbone interact. energy: 0.632 local terms energy: -102.050243 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -569.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470207 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.008 local terms energy: -155.259945 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -570.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360674 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.008 local terms energy: -167.578918 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -553.966021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008116 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.015 local terms energy: -147.728895 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -541.213184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.213184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.426649 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.529 local terms energy: -153.804394 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.843 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -543.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.208899 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -156.878 Base-Backbone interact. energy: 0.150 local terms energy: -152.983416 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -501.596413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.596413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947876 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.207 local terms energy: -125.473556 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -39.312 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -485.549609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.585820 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -133.571 Base-Backbone interact. energy: 0.372 local terms energy: -133.652107 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -471.304354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.304354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928799 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -124.305 Base-Backbone interact. energy: 0.664 local terms energy: -138.168729 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -470.790072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173835 (E_RNA) where: Base-Base interactions energy: -346.957 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.834 local terms energy: -124.382948 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -441.182689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.182689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.377525 (E_RNA) where: Base-Base interactions energy: -318.945 where: short stacking energy: -121.320 Base-Backbone interact. energy: 1.694 local terms energy: -127.126374 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -581.210227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284107 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.016 local terms energy: -170.143694 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -568.603599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.840904 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.052 local terms energy: -164.547591 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -558.311481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670900 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.003 local terms energy: -156.826640 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -549.621987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.621987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913487 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.017 local terms energy: -154.182233 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -45.246 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -508.138421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.659245 (E_RNA) where: Base-Base interactions energy: -365.320 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.315 local terms energy: -143.024369 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -554.040905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.040905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221357 (E_RNA) where: Base-Base interactions energy: -392.400 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.377 local terms energy: -161.444755 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -52.286 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: 196 Temperature: 1.200000 Total energy: -488.612048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.612048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318782 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.639 local terms energy: -133.150440 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -462.195398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.195398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158072 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -129.632 Base-Backbone interact. energy: 0.721 local terms energy: -125.577846 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -450.425072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.425072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.246952 (E_RNA) where: Base-Base interactions energy: -333.191 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.306 local terms energy: -119.749932 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -444.537935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.537935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.318661 (E_RNA) where: Base-Base interactions energy: -324.943 where: short stacking energy: -128.895 Base-Backbone interact. energy: 5.955 local terms energy: -128.505147 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -568.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042172 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.243 local terms energy: -159.304891 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -566.979134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325527 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.001 local terms energy: -156.087212 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -550.868837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345529 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.005 local terms energy: -162.831756 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -516.571084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602098 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -141.389 Base-Backbone interact. energy: 0.908 local terms energy: -136.297332 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.016 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -533.044779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.437623 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.005 local terms energy: -146.341554 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -49.548 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: 197 Temperature: 1.150000 Total energy: -538.756052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880242 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.331 local terms energy: -148.664511 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -479.114905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.105917 (E_RNA) where: Base-Base interactions energy: -349.779 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.334 local terms energy: -130.992902 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -476.866930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.029551 (E_RNA) where: Base-Base interactions energy: -356.428 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.281 local terms energy: -122.882358 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -423.828396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.828396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.713657 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.693 local terms energy: -112.767888 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -438.791472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.791472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.714459 (E_RNA) where: Base-Base interactions energy: -332.473 where: short stacking energy: -125.648 Base-Backbone interact. energy: 1.329 local terms energy: -112.571346 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -561.019336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.019336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.104988 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.015 local terms energy: -154.921996 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -565.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689489 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -167.690416 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -562.354031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492487 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.002 local terms energy: -160.377300 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -526.926153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527401 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -148.524 Base-Backbone interact. energy: 2.970 local terms energy: -140.055805 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -554.758448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132073 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.635 local terms energy: -151.974725 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -536.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.242212 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.003 local terms energy: -152.241428 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -477.320303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.320303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.378819 (E_RNA) where: Base-Base interactions energy: -345.342 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.332 local terms energy: -132.704270 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -37.467 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -472.628563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154408 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -129.208 Base-Backbone interact. energy: 1.524 local terms energy: -129.911227 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -463.092101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839710 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -130.807 Base-Backbone interact. energy: 0.593 local terms energy: -118.331387 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -414.932288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.932288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.740710 (E_RNA) where: Base-Base interactions energy: -303.419 where: short stacking energy: -109.098 Base-Backbone interact. energy: -1.274 local terms energy: -113.047268 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -573.325436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891990 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.002 local terms energy: -168.054406 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -576.355605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470977 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.002 local terms energy: -170.397452 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -566.694855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838333 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.013 local terms energy: -160.112077 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.732 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -556.570611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.570611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789621 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.001 local terms energy: -152.366366 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.765 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -510.042807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.042807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590060 (E_RNA) where: Base-Base interactions energy: -361.423 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.189 local terms energy: -148.977984 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -532.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348840 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.003 local terms energy: -143.533309 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -475.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.283491 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.038 local terms energy: -127.619903 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -35.328 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -470.047144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.047144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.031210 (E_RNA) where: Base-Base interactions energy: -330.173 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.506 local terms energy: -141.630408 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -466.808971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.808971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.170043 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.219 local terms energy: -130.487701 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -395.121423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.865732 (E_RNA) where: Base-Base interactions energy: -288.900 where: short stacking energy: -104.387 Base-Backbone interact. energy: 0.283 local terms energy: -113.249394 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -568.491775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750991 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.005 local terms energy: -162.230092 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -571.374652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573657 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.629935 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -560.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855064 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.013 local terms energy: -166.815972 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -551.730768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171051 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.007 local terms energy: -150.568010 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -543.775730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.775730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248849 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.241 local terms energy: -154.527093 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -45.563 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -512.536717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050091 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.059 local terms energy: -144.600895 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -497.395288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.395288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715889 (E_RNA) where: Base-Base interactions energy: -357.890 where: short stacking energy: -135.292 Base-Backbone interact. energy: 0.320 local terms energy: -140.146121 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -462.855320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.649399 (E_RNA) where: Base-Base interactions energy: -343.884 where: short stacking energy: -132.060 Base-Backbone interact. energy: 3.929 local terms energy: -124.694947 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -445.964423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.268885 (E_RNA) where: Base-Base interactions energy: -317.181 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.636 local terms energy: -132.451998 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -408.784310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.784310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.588491 (E_RNA) where: Base-Base interactions energy: -308.919 where: short stacking energy: -115.234 Base-Backbone interact. energy: 3.020 local terms energy: -114.688843 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -564.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512778 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.006 local terms energy: -162.614957 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.104 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -568.916378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.916378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976219 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.001 local terms energy: -160.809723 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -562.596029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663156 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.005 local terms energy: -166.912863 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -543.886871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299858 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.002 local terms energy: -140.627847 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -543.753985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956789 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.047 local terms energy: -151.232920 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -512.312724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.312724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.598930 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.173 local terms energy: -142.890339 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -474.761401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.761401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301935 (E_RNA) where: Base-Base interactions energy: -351.210 where: short stacking energy: -131.745 Base-Backbone interact. energy: 3.846 local terms energy: -128.937867 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -39.993 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -470.253208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.253208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.906461 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -140.862 Base-Backbone interact. energy: 5.699 local terms energy: -111.307807 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -459.063828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.340085 (E_RNA) where: Base-Base interactions energy: -332.175 where: short stacking energy: -127.606 Base-Backbone interact. energy: 0.543 local terms energy: -128.708029 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -38.564 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -409.165878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.165878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.172497 (E_RNA) where: Base-Base interactions energy: -303.897 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.026 local terms energy: -111.249372 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -570.521209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598453 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.430 local terms energy: -158.454660 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.215 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -568.917419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953516 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.008 local terms energy: -162.488170 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.590 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: 202 Temperature: 1.000000 Total energy: -559.954370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.954370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984491 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.453 local terms energy: -152.282761 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -45.939 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -550.480850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528000 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -157.700 Base-Backbone interact. energy: 0.002 local terms energy: -149.984893 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -543.666322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245497 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -151.288 Base-Backbone interact. energy: 0.387 local terms energy: -151.148697 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.483 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -536.691506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133446 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.084 local terms energy: -144.096771 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.280 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -486.028855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429179 (E_RNA) where: Base-Base interactions energy: -350.766 where: short stacking energy: -126.195 Base-Backbone interact. energy: -1.456 local terms energy: -134.207413 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -470.289710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669112 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -128.174 Base-Backbone interact. energy: 0.453 local terms energy: -131.467219 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -436.593211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.593211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.598521 (E_RNA) where: Base-Base interactions energy: -315.308 where: short stacking energy: -117.566 Base-Backbone interact. energy: 2.048 local terms energy: -124.338530 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -415.463163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.463163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.561170 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -113.123 Base-Backbone interact. energy: 2.210 local terms energy: -113.361516 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -578.692600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847711 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -164.657809 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.660 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -561.818202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943389 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.133 local terms energy: -158.586831 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -51.421 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -558.780743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.780743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033649 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.002 local terms energy: -162.918263 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -539.230030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.230030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413102 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.002 local terms energy: -142.859209 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -545.092424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.452777 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.002 local terms energy: -154.237835 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -532.496808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865678 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.013 local terms energy: -147.257779 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -480.945813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.945813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.595424 (E_RNA) where: Base-Base interactions energy: -343.926 where: short stacking energy: -134.450 Base-Backbone interact. energy: 1.919 local terms energy: -139.589312 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -465.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.442165 (E_RNA) where: Base-Base interactions energy: -337.395 where: short stacking energy: -125.781 Base-Backbone interact. energy: -1.558 local terms energy: -127.488938 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.138 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -446.374887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.374887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.372175 (E_RNA) where: Base-Base interactions energy: -331.152 where: short stacking energy: -114.810 Base-Backbone interact. energy: 1.197 local terms energy: -118.417156 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -424.972804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.972804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.367969 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -111.541 Base-Backbone interact. energy: 1.142 local terms energy: -124.403154 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -575.209938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383628 (E_RNA) where: Base-Base interactions energy: -409.472 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.397 local terms energy: -165.515551 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -49.055 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -564.042538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115180 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.004 local terms energy: -159.502779 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -557.207315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462448 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.001 local terms energy: -152.604131 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.328 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: 204 Temperature: 1.050000 Total energy: -554.401605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738261 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.054 local terms energy: -151.877605 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.145 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -552.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496384 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.009 local terms energy: -152.314833 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -550.634604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860916 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.218 local terms energy: -158.740967 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -476.424593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.424593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967926 (E_RNA) where: Base-Base interactions energy: -354.542 where: short stacking energy: -129.704 Base-Backbone interact. energy: -0.682 local terms energy: -121.743392 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -35.349 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -483.498153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.912424 (E_RNA) where: Base-Base interactions energy: -350.928 where: short stacking energy: -131.747 Base-Backbone interact. energy: -0.371 local terms energy: -132.613344 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -446.762449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.762449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.553505 (E_RNA) where: Base-Base interactions energy: -320.945 where: short stacking energy: -115.734 Base-Backbone interact. energy: 1.231 local terms energy: -130.935449 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -419.484022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.484022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.711948 (E_RNA) where: Base-Base interactions energy: -319.217 where: short stacking energy: -116.240 Base-Backbone interact. energy: -1.532 local terms energy: -101.962404 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -33.814 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -574.613990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702488 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -163.447725 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -570.041647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232609 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.006 local terms energy: -162.156121 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -558.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313824 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.001 local terms energy: -163.112848 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.121 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -539.605812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821197 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.286 local terms energy: -155.084453 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -542.334450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.334450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452671 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.010 local terms energy: -153.925073 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -529.973860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191549 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.006 local terms energy: -146.563631 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -46.579 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -480.896337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.338161 (E_RNA) where: Base-Base interactions energy: -357.368 where: short stacking energy: -133.290 Base-Backbone interact. energy: 0.860 local terms energy: -124.829923 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -33.917 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -471.342600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.337635 (E_RNA) where: Base-Base interactions energy: -349.186 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.141 local terms energy: -123.010604 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -455.752692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.815734 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -124.386 Base-Backbone interact. energy: 2.932 local terms energy: -123.481230 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -436.011864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.011864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.614819 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -123.571 Base-Backbone interact. energy: -0.199 local terms energy: -105.005688 where: bonds (distance) C4'-P energy: -2.551 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -580.164904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287079 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -170.665227 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -566.323910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637883 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.016 local terms energy: -154.493154 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -556.470872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853907 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.006 local terms energy: -161.123230 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -550.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053099 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.123 local terms energy: -160.767868 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.876 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -547.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233091 (E_RNA) where: Base-Base interactions energy: -392.196 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.080 local terms energy: -154.957348 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -534.448249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927212 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.009 local terms energy: -143.916403 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -49.034 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: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -491.604484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973531 (E_RNA) where: Base-Base interactions energy: -357.073 where: short stacking energy: -126.982 Base-Backbone interact. energy: -0.318 local terms energy: -134.699824 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -468.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.292355 (E_RNA) where: Base-Base interactions energy: -341.233 where: short stacking energy: -127.456 Base-Backbone interact. energy: -1.397 local terms energy: -126.661472 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -454.865986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.772059 (E_RNA) where: Base-Base interactions energy: -326.839 where: short stacking energy: -124.567 Base-Backbone interact. energy: 0.562 local terms energy: -129.494878 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -451.016157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.016157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.633953 (E_RNA) where: Base-Base interactions energy: -342.280 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.129 local terms energy: -111.225011 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -581.909300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297143 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.042 local terms energy: -168.084131 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.038 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -559.022789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.022789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339799 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.001 local terms energy: -159.000026 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -562.615129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974673 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.242 local terms energy: -162.394313 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -548.452027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804831 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.072 local terms energy: -156.365895 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -551.732317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.732317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101361 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.004 local terms energy: -155.132961 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -522.342015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.342015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844519 (E_RNA) where: Base-Base interactions energy: -371.515 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.133 local terms energy: -151.196625 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.756 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -480.232739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.098149 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.547 local terms energy: -139.891750 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -440.803126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.803126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.952820 (E_RNA) where: Base-Base interactions energy: -311.708 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.190 local terms energy: -130.055246 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -464.907826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.907826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.810919 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -130.350 Base-Backbone interact. energy: 5.136 local terms energy: -130.453482 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -36.538 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -451.879241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.879241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.443389 (E_RNA) where: Base-Base interactions energy: -329.224 where: short stacking energy: -117.030 Base-Backbone interact. energy: 2.827 local terms energy: -126.046785 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -33.262 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -567.236729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.489634 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.156 local terms energy: -159.511207 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.305 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: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -572.304635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.530402 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -158.898780 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.163 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -556.811568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048036 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.124 local terms energy: -162.451462 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.231 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: 208 Temperature: 1.050000 Total energy: -552.480328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762535 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.062 local terms energy: -150.764749 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -542.193729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885498 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.216 local terms energy: -143.708797 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.446 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -540.782583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.277512 (E_RNA) where: Base-Base interactions energy: -383.930 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.008 local terms energy: -157.891951 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -477.133636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.133636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.577960 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -140.814 Base-Backbone interact. energy: -1.605 local terms energy: -122.292845 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -450.816023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.816023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.281016 (E_RNA) where: Base-Base interactions energy: -331.102 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.038 local terms energy: -121.141279 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -34.555 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -464.740723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.740723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234210 (E_RNA) where: Base-Base interactions energy: -332.488 where: short stacking energy: -123.059 Base-Backbone interact. energy: 0.219 local terms energy: -134.965077 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -456.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.323903 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.401 local terms energy: -121.468993 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -576.877654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.877654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582762 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.102 local terms energy: -163.935438 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.968 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -571.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165224 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.125 local terms energy: -161.591651 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -562.025280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097972 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.480 local terms energy: -159.295894 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.134 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: 209 Temperature: 1.050000 Total energy: -549.395941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552608 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.009 local terms energy: -158.165569 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -537.934425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.177374 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.006 local terms energy: -150.676431 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -500.969286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.969286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486722 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.039 local terms energy: -129.584804 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -540.793937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163868 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.489 local terms energy: -154.440362 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -464.082314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147401 (E_RNA) where: Base-Base interactions energy: -345.172 where: short stacking energy: -124.102 Base-Backbone interact. energy: 0.141 local terms energy: -123.116288 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -428.439764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.439764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.304568 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -114.090 Base-Backbone interact. energy: 0.651 local terms energy: -106.102088 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -432.239125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.239125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.895223 (E_RNA) where: Base-Base interactions energy: -318.016 where: short stacking energy: -120.546 Base-Backbone interact. energy: 0.839 local terms energy: -119.717465 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -572.662504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.662504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962450 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.788 local terms energy: -158.939261 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -560.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082492 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.010 local terms energy: -149.129933 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -567.313251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546932 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.012 local terms energy: -154.901255 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -553.070655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.070655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204037 (E_RNA) where: Base-Base interactions energy: -387.271 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.011 local terms energy: -165.922043 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.246 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -531.745186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000754 (E_RNA) where: Base-Base interactions energy: -386.844 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.049006 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -498.578416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.378575 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.476 local terms energy: -135.365417 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -40.600 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -532.322303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.673426 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.195 local terms energy: -145.039262 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -456.789117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.908924 (E_RNA) where: Base-Base interactions energy: -315.457 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.000 local terms energy: -142.451817 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -39.887 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -412.814167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.814167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204303 (E_RNA) where: Base-Base interactions energy: -309.870 where: short stacking energy: -118.533 Base-Backbone interact. energy: 0.487 local terms energy: -104.820597 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -431.310619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.310619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.218628 (E_RNA) where: Base-Base interactions energy: -318.435 where: short stacking energy: -118.890 Base-Backbone interact. energy: 0.294 local terms energy: -114.077500 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -574.538082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.680462 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.001 local terms energy: -162.144574 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -561.015242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121193 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.006 local terms energy: -151.748244 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -559.905767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135221 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.243 local terms energy: -164.641779 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -548.995039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261418 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.768257 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.820 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -556.205807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.205807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.481306 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.123 local terms energy: -146.533348 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -537.688418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343492 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.042 local terms energy: -143.913962 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -45.990 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -482.653023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.653023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793452 (E_RNA) where: Base-Base interactions energy: -351.567 where: short stacking energy: -137.528 Base-Backbone interact. energy: 0.211 local terms energy: -133.436864 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -449.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.882819 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.178 local terms energy: -122.236511 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -33.539 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: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -431.633518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.633518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.454462 (E_RNA) where: Base-Base interactions energy: -320.483 where: short stacking energy: -111.196 Base-Backbone interact. energy: 1.406 local terms energy: -116.377465 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -421.900515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.900515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.707545 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.903 local terms energy: -99.898843 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -570.750863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952745 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.009 local terms energy: -166.615616 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -556.752660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078948 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.122 local terms energy: -163.274656 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.888 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -557.690232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926032 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.103 local terms energy: -157.260056 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -555.300832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.300832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905329 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.005 local terms energy: -159.550119 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -537.395674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945985 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.004 local terms energy: -147.913877 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -44.032 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -538.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.105813 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -153.705 Base-Backbone interact. energy: 0.103 local terms energy: -150.333646 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.510 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -484.453158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218918 (E_RNA) where: Base-Base interactions energy: -356.652 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.191 local terms energy: -128.376291 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.474 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -461.327191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.327191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731753 (E_RNA) where: Base-Base interactions energy: -342.032 where: short stacking energy: -130.383 Base-Backbone interact. energy: 2.363 local terms energy: -122.062486 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.051 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -425.394057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.394057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211316 (E_RNA) where: Base-Base interactions energy: -318.386 where: short stacking energy: -122.651 Base-Backbone interact. energy: 6.360 local terms energy: -118.988813 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -435.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.741748 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -115.015 Base-Backbone interact. energy: 0.991 local terms energy: -123.342195 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 7.163 (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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -564.923744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074078 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -160.739 Base-Backbone interact. energy: 0.378 local terms energy: -160.276337 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.831 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -573.958259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055052 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.014847 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -558.098646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470329 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.000 local terms energy: -155.943270 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.378 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -546.587861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.587861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212444 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.230 local terms energy: -150.541430 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.297 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -556.727892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874304 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.043 local terms energy: -155.949929 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.002 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -537.950119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.950119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288880 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.057 local terms energy: -143.312068 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -46.283 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -475.326150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.994351 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.114 local terms energy: -130.971038 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -442.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.146802 (E_RNA) where: Base-Base interactions energy: -323.100 where: short stacking energy: -113.865 Base-Backbone interact. energy: 1.890 local terms energy: -124.936780 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -453.283599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.678641 (E_RNA) where: Base-Base interactions energy: -323.549 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.734 local terms energy: -133.152778 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -436.240110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.982425 (E_RNA) where: Base-Base interactions energy: -323.907 where: short stacking energy: -121.355 Base-Backbone interact. energy: 2.395 local terms energy: -116.470603 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -566.873585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051565 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.069 local terms energy: -162.397826 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -566.615736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819540 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.006 local terms energy: -157.597689 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -574.104694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135407 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.002 local terms energy: -169.555718 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.412 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -538.514674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.514674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646743 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.278 local terms energy: -148.593781 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -42.698 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -553.553570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775012 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.068 local terms energy: -151.953014 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -542.236442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.236442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989525 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.038 local terms energy: -151.993377 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -467.747888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.747888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.634180 (E_RNA) where: Base-Base interactions energy: -335.539 where: short stacking energy: -119.649 Base-Backbone interact. energy: 0.455 local terms energy: -134.641708 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.886 (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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -477.354764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.354764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.623164 (E_RNA) where: Base-Base interactions energy: -353.035 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.198 local terms energy: -124.390034 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -35.896 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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -457.427221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.427221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786248 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.185 local terms energy: -116.342553 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -450.622837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.622837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.245700 (E_RNA) where: Base-Base interactions energy: -342.087 where: short stacking energy: -122.468 Base-Backbone interact. energy: -0.334 local terms energy: -109.842622 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -572.238516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720879 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.147 local terms energy: -169.148324 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -560.874031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054096 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.067 local terms energy: -160.461071 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.833 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -552.517815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017636 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -152.654 Base-Backbone interact. energy: 0.129 local terms energy: -156.432902 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -547.954748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244137 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -155.063 Base-Backbone interact. energy: 0.516 local terms energy: -156.850673 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -542.796282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109345 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.016 local terms energy: -152.655981 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.823 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: 215 Temperature: 1.150000 Total energy: -530.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732402 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.129 local terms energy: -146.540587 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.717 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -488.803150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.803150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491434 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -130.758 Base-Backbone interact. energy: -0.181 local terms energy: -129.058209 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -468.329907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.329907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.442308 (E_RNA) where: Base-Base interactions energy: -348.379 where: short stacking energy: -132.168 Base-Backbone interact. energy: 2.078 local terms energy: -123.141368 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -35.753 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -456.951728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.951728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.706665 (E_RNA) where: Base-Base interactions energy: -334.225 where: short stacking energy: -124.123 Base-Backbone interact. energy: 0.462 local terms energy: -123.943828 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -30.957 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -441.681183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.681183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.192107 (E_RNA) where: Base-Base interactions energy: -322.494 where: short stacking energy: -116.645 Base-Backbone interact. energy: 3.615 local terms energy: -125.952538 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -572.644401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759721 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.000 local terms energy: -166.562172 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -570.390019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593303 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.429 local terms energy: -157.234952 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -565.997905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274395 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.379775 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -544.038930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.038930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589321 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.017 local terms energy: -150.530450 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -549.094946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351960 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.003 local terms energy: -151.786969 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -536.142440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.142440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597220 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.006 local terms energy: -150.958315 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -478.151054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.919338 (E_RNA) where: Base-Base interactions energy: -346.794 where: short stacking energy: -129.539 Base-Backbone interact. energy: 4.166 local terms energy: -136.291442 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -469.107162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698485 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.247 local terms energy: -128.337703 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -431.629110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.629110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.662650 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.715 local terms energy: -109.911250 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -440.316486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.316486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.643956 (E_RNA) where: Base-Base interactions energy: -314.895 where: short stacking energy: -115.351 Base-Backbone interact. energy: 0.888 local terms energy: -132.636645 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -567.228220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426188 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.007 local terms energy: -168.182484 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -571.826253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265467 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.000 local terms energy: -163.853678 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -564.146682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.146682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351925 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -152.487418 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -544.944986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.042251 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.079 local terms energy: -146.693313 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -47.566 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -534.345592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.345592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410277 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.005 local terms energy: -146.372813 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -534.656281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094869 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.707 local terms energy: -146.050519 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.076 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -474.997100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.997100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679291 (E_RNA) where: Base-Base interactions energy: -341.847 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.846 local terms energy: -132.986751 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -32.513 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -453.499805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.499805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.264150 (E_RNA) where: Base-Base interactions energy: -341.745 where: short stacking energy: -128.669 Base-Backbone interact. energy: -2.271 local terms energy: -111.756702 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -465.740371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536253 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -132.426 Base-Backbone interact. energy: 1.257 local terms energy: -123.781419 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 1.796 (S_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: 217 Temperature: 1.350000 Total energy: -433.826074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.826074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.762132 (E_RNA) where: Base-Base interactions energy: -324.974 where: short stacking energy: -118.547 Base-Backbone interact. energy: 4.599 local terms energy: -118.387354 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -576.767958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.767958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168573 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.001 local terms energy: -167.165716 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -566.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910571 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.005 local terms energy: -160.216059 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -548.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.399053 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -163.798 Base-Backbone interact. energy: 0.070 local terms energy: -152.300553 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -560.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986378 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.007 local terms energy: -156.962904 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -49.465 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -540.068791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295956 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.001 local terms energy: -153.377970 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -522.690685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.365299 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.008 local terms energy: -144.197059 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -470.276937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.276937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.055656 (E_RNA) where: Base-Base interactions energy: -339.766 where: short stacking energy: -128.480 Base-Backbone interact. energy: 1.316 local terms energy: -133.605711 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -37.872 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -458.734696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.734696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.890075 (E_RNA) where: Base-Base interactions energy: -334.404 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.655 local terms energy: -127.831132 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -461.604165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.580910 (E_RNA) where: Base-Base interactions energy: -342.248 where: short stacking energy: -126.158 Base-Backbone interact. energy: 1.728 local terms energy: -123.948911 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -421.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.158186 (E_RNA) where: Base-Base interactions energy: -312.953 where: short stacking energy: -108.505 Base-Backbone interact. energy: 6.029 local terms energy: -119.234431 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 4.316 (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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -580.945082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065052 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.043 local terms energy: -169.829468 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.210 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: 219 Temperature: 0.950000 Total energy: -552.546654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033601 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.159 local terms energy: -147.111356 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -567.267467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.267467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560379 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.011 local terms energy: -163.561414 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -556.643995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132101 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.049 local terms energy: -157.828043 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -537.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849237 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.208 local terms energy: -150.985930 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.406 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -513.823558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.823558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.334021 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.008 local terms energy: -141.617691 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -481.154856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.154856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.783302 (E_RNA) where: Base-Base interactions energy: -351.161 where: short stacking energy: -128.762 Base-Backbone interact. energy: 1.044 local terms energy: -131.665986 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -466.636530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.055361 (E_RNA) where: Base-Base interactions energy: -340.702 where: short stacking energy: -126.570 Base-Backbone interact. energy: 1.185 local terms energy: -127.539113 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -444.293832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.685804 (E_RNA) where: Base-Base interactions energy: -313.880 where: short stacking energy: -99.895 Base-Backbone interact. energy: -0.135 local terms energy: -131.670813 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -29.788 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -441.132346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.132346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920072 (E_RNA) where: Base-Base interactions energy: -323.671 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.323 local terms energy: -118.926254 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -575.216802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.216802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570475 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.240 local terms energy: -159.145485 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -565.425960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628302 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.002 local terms energy: -155.656353 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -46.386 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -566.377232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117685 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.003 local terms energy: -161.546803 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -554.514452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733352 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.487 local terms energy: -153.160358 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -539.306755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704530 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.166 local terms energy: -151.168828 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -532.627715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.627715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886893 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.005 local terms energy: -141.478776 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -466.675666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.675666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.060234 (E_RNA) where: Base-Base interactions energy: -341.964 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.163 local terms energy: -124.932988 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -35.501 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -463.838636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.838636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.606398 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.902 local terms energy: -130.487986 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -450.293836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.293836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.140845 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -126.303 Base-Backbone interact. energy: -1.545 local terms energy: -130.659371 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -422.886957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.886957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.681007 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -109.016 Base-Backbone interact. energy: 0.087 local terms energy: -117.932680 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -574.360173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630461 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.576 local terms energy: -157.876068 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.722 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -568.954637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.954637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111697 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.152 local terms energy: -161.479783 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -558.569105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853610 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.028 local terms energy: -151.624784 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -555.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469143 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.023 local terms energy: -151.790146 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -542.913176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.913176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346159 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.283 local terms energy: -148.533095 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -529.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291161 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.008 local terms energy: -149.544174 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -48.283 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -483.811563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.811563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.648716 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -132.830 Base-Backbone interact. energy: 2.340 local terms energy: -129.393080 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -469.273048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743256 (E_RNA) where: Base-Base interactions energy: -347.523 where: short stacking energy: -132.844 Base-Backbone interact. energy: -1.121 local terms energy: -122.099420 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -446.355599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.355599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.222770 (E_RNA) where: Base-Base interactions energy: -325.871 where: short stacking energy: -130.705 Base-Backbone interact. energy: 0.265 local terms energy: -125.992694 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -445.066323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.066323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.331862 (E_RNA) where: Base-Base interactions energy: -323.402 where: short stacking energy: -115.465 Base-Backbone interact. energy: -1.513 local terms energy: -123.416190 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -576.620521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900518 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -161.835 Base-Backbone interact. energy: 0.207 local terms energy: -169.606684 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -568.735786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940192 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.003 local terms energy: -167.154547 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.154 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -548.007226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.035200 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.372 local terms energy: -162.889824 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -45.701 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -547.855318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.975933 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.123 local terms energy: -152.355639 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.771 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -527.935184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.935184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.136133 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.006 local terms energy: -139.114650 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -536.186800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314337 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.004 local terms energy: -140.777022 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.024 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -486.688635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.828583 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -121.140 Base-Backbone interact. energy: 0.250 local terms energy: -134.551862 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -34.589 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -477.992325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.992325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.681360 (E_RNA) where: Base-Base interactions energy: -353.482 where: short stacking energy: -134.552 Base-Backbone interact. energy: -0.777 local terms energy: -124.422299 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -455.727985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.434576 (E_RNA) where: Base-Base interactions energy: -333.022 where: short stacking energy: -118.802 Base-Backbone interact. energy: 2.715 local terms energy: -126.127873 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -439.633664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.633664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.538844 (E_RNA) where: Base-Base interactions energy: -331.974 where: short stacking energy: -116.549 Base-Backbone interact. energy: 2.201 local terms energy: -114.188343 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -582.059023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.059023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550482 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -169.609 Base-Backbone interact. energy: 0.124 local terms energy: -167.800183 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -556.317981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350114 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -157.087 Base-Backbone interact. energy: 0.088 local terms energy: -153.557280 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -563.839993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288666 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.233 local terms energy: -164.100349 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -556.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539056 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.585 local terms energy: -158.332650 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -531.694308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.694308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.789962 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.008 local terms energy: -144.323340 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -45.015 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -539.847095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.847095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065009 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.005 local terms energy: -144.239457 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.902 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -480.613698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.613698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.772726 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -131.022 Base-Backbone interact. energy: 0.225 local terms energy: -138.150645 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -476.399644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.399644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.872672 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -140.367 Base-Backbone interact. energy: 2.962 local terms energy: -131.068105 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -435.918803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.918803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.525103 (E_RNA) where: Base-Base interactions energy: -310.559 where: short stacking energy: -111.430 Base-Backbone interact. energy: -1.142 local terms energy: -126.824066 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -423.240074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.240074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.563320 (E_RNA) where: Base-Base interactions energy: -309.833 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.284 local terms energy: -119.495302 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -576.566360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.566360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596059 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.748 local terms energy: -161.186214 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.095 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -549.686314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853366 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.042 local terms energy: -157.464587 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.589 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -563.950239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.950239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400475 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.016 local terms energy: -164.588998 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.747 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -548.166159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311081 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.003 local terms energy: -154.662085 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -542.066193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.456480 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.176 local terms energy: -152.656249 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -46.450 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -530.188633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420088 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.134 local terms energy: -140.989102 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.462 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: 224 Temperature: 1.200000 Total energy: -471.275562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.275562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.405211 (E_RNA) where: Base-Base interactions energy: -343.364 where: short stacking energy: -124.887 Base-Backbone interact. energy: 2.335 local terms energy: -131.375631 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -490.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.427371 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -126.705 Base-Backbone interact. energy: 0.365 local terms energy: -138.649378 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -449.885962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.885962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451426 (E_RNA) where: Base-Base interactions energy: -326.388 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.290 local terms energy: -126.773294 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -440.932391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.932391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.847451 (E_RNA) where: Base-Base interactions energy: -324.558 where: short stacking energy: -119.609 Base-Backbone interact. energy: 4.985 local terms energy: -122.274684 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -34.134 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -578.338158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571601 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.043 local terms energy: -165.272309 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -564.169568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500362 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.575 local terms energy: -159.232813 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -552.596150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152027 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.274 local terms energy: -156.522902 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.749 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -542.835455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522828 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.046 local terms energy: -150.857952 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -533.327781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.327781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643753 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.286 local terms energy: -152.694426 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -533.818387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.818387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220247 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.003 local terms energy: -149.107055 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -490.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.785257 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -141.758 Base-Backbone interact. energy: 1.583 local terms energy: -136.059588 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -471.553172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.553172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.528505 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -128.954 Base-Backbone interact. energy: 0.989 local terms energy: -126.659521 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -452.688660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.688660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.220912 (E_RNA) where: Base-Base interactions energy: -331.854 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.753 local terms energy: -120.614677 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -449.908410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.908410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.940447 (E_RNA) where: Base-Base interactions energy: -335.126 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.034 local terms energy: -121.444037 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -579.848410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941358 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.034 local terms energy: -170.941144 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -566.112600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407597 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.001 local terms energy: -157.072249 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -559.919959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.309375 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.001 local terms energy: -155.149360 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -554.269526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458723 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.042 local terms energy: -160.268219 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -548.512301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.532973 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.003 local terms energy: -149.901862 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -530.517918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659604 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.003 local terms energy: -137.923774 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -480.974027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.974027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019733 (E_RNA) where: Base-Base interactions energy: -348.872 where: short stacking energy: -133.517 Base-Backbone interact. energy: 0.236 local terms energy: -133.384252 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -480.352387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.352387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.706522 (E_RNA) where: Base-Base interactions energy: -345.265 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.958 local terms energy: -136.484111 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 2.354 (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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -456.352877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.352877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.446592 (E_RNA) where: Base-Base interactions energy: -334.280 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.289 local terms energy: -123.979784 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -479.787050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094907 (E_RNA) where: Base-Base interactions energy: -336.147 where: short stacking energy: -125.281 Base-Backbone interact. energy: 1.004 local terms energy: -147.951927 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -575.119641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397885 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.043 local terms energy: -172.680444 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -563.096494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.402560 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.004 local terms energy: -159.189632 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -551.107199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277953 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.376 local terms energy: -145.611791 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -550.668497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159438 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.164 local terms energy: -158.860315 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -531.252717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487372 (E_RNA) where: Base-Base interactions energy: -387.971 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.019 local terms energy: -143.684412 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -541.288300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457920 (E_RNA) where: Base-Base interactions energy: -391.545 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.378 local terms energy: -150.409900 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -489.419388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.927841 (E_RNA) where: Base-Base interactions energy: -340.997 where: short stacking energy: -128.013 Base-Backbone interact. energy: 0.227 local terms energy: -149.158474 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -490.697263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.697263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.967912 (E_RNA) where: Base-Base interactions energy: -349.362 where: short stacking energy: -135.550 Base-Backbone interact. energy: 1.705 local terms energy: -145.311024 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -463.250558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.250558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.089749 (E_RNA) where: Base-Base interactions energy: -342.424 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.342 local terms energy: -124.323635 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -431.375825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.375825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.085905 (E_RNA) where: Base-Base interactions energy: -319.298 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.550 local terms energy: -113.238017 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 1.710 (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: 228 Temperature: 0.900000 Total energy: -563.845556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912490 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.334 local terms energy: -166.546795 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -563.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778549 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.280 local terms energy: -163.205186 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -556.829037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942558 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.242 local terms energy: -161.228821 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -555.891192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322937 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.239 local terms energy: -152.352939 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -538.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834450 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.242 local terms energy: -154.122681 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.278 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -539.244396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506037 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.007 local terms energy: -150.498852 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -46.347 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -478.487596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.487596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.004394 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.647 local terms energy: -124.087751 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -470.051864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.051864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468038 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -120.073 Base-Backbone interact. energy: -1.046 local terms energy: -136.078371 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -457.526314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.526314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.100619 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.136 local terms energy: -116.866224 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -442.892513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.892513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.998775 (E_RNA) where: Base-Base interactions energy: -323.840 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.237 local terms energy: -124.039240 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -572.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496646 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.008 local terms energy: -158.093879 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.370 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -568.466268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972688 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.000 local terms energy: -166.438859 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.714 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: 229 Temperature: 1.000000 Total energy: -560.649833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.649833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912266 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.001 local terms energy: -165.208665 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.987 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: 229 Temperature: 1.050000 Total energy: -549.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124026 (E_RNA) where: Base-Base interactions energy: -403.418 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.154 local terms energy: -146.552090 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.369 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: 229 Temperature: 1.100000 Total energy: -539.755205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038712 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.788484 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.400 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: 229 Temperature: 1.150000 Total energy: -538.616521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765199 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -155.548 Base-Backbone interact. energy: 1.251 local terms energy: -146.202540 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -46.793 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -475.355585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.355585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.272614 (E_RNA) where: Base-Base interactions energy: -341.704 where: short stacking energy: -127.724 Base-Backbone interact. energy: 0.672 local terms energy: -135.240437 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -471.366409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166591 (E_RNA) where: Base-Base interactions energy: -348.544 where: short stacking energy: -128.752 Base-Backbone interact. energy: 0.218 local terms energy: -123.841103 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -34.587 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -462.332180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.332180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.911013 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -133.077 Base-Backbone interact. energy: 0.681 local terms energy: -133.350211 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -439.296750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.132510 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.998 local terms energy: -128.681150 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -572.113855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.488834 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.634 local terms energy: -169.768148 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -47.828 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -565.145682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527681 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -164.742 Base-Backbone interact. energy: 0.618 local terms energy: -164.077733 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -543.925465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.925465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043194 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.244 local terms energy: -145.145343 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -557.221964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.221964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480828 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.239 local terms energy: -163.399316 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.731 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -537.680783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724556 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.102 local terms energy: -151.493873 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -541.225740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564315 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.010 local terms energy: -154.512864 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -484.954912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.954912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140961 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.345 local terms energy: -143.450101 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -467.823884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.823884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.206247 (E_RNA) where: Base-Base interactions energy: -338.172 where: short stacking energy: -134.891 Base-Backbone interact. energy: 2.683 local terms energy: -134.717185 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -40.009 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -450.869579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233177 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -129.602 Base-Backbone interact. energy: 0.706 local terms energy: -126.086729 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -457.203384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.203384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.438815 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.917 local terms energy: -119.456978 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -34.290 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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -571.968519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517417 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -156.388 Base-Backbone interact. energy: 0.509 local terms energy: -167.480539 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -567.815843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.836923 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.005 local terms energy: -162.556474 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -560.969109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.969109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239268 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.003 local terms energy: -156.760326 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.783 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -549.022545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.266114 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.016 local terms energy: -161.876961 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -556.174006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.598721 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.003 local terms energy: -163.234584 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -47.105 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -536.952153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.952153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538979 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.170 local terms energy: -153.365934 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -487.697974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.904181 (E_RNA) where: Base-Base interactions energy: -359.905 where: short stacking energy: -129.867 Base-Backbone interact. energy: 0.518 local terms energy: -129.677031 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -475.634648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.634648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.063995 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.610 local terms energy: -132.252915 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -36.327 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -451.023290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.023290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.949330 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.473 local terms energy: -129.307460 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -451.122337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.122337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847984 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.234 local terms energy: -129.347792 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -578.171805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406998 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.334 local terms energy: -159.979876 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -570.298790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736694 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.006 local terms energy: -160.679978 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -553.427918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879684 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.187 local terms energy: -150.782470 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -541.954068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.954068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426645 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.196 local terms energy: -153.743361 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -541.483855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000417 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.130 local terms energy: -150.405450 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -534.986645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516329 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.006 local terms energy: -145.955562 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -475.782467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.782467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201706 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.380 local terms energy: -121.109403 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -472.203686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481565 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.838 local terms energy: -124.046840 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -450.989773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.341805 (E_RNA) where: Base-Base interactions energy: -333.441 where: short stacking energy: -120.744 Base-Backbone interact. energy: -1.886 local terms energy: -120.497775 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -430.076920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.076920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.014228 (E_RNA) where: Base-Base interactions energy: -313.803 where: short stacking energy: -113.164 Base-Backbone interact. energy: -1.328 local terms energy: -121.883309 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -580.847111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932004 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.047 local terms energy: -165.281090 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.956 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -561.712270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150091 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.141 local terms energy: -159.345386 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -558.035026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.035026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447583 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.108 local terms energy: -157.411076 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -551.703501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087947 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.001 local terms energy: -146.805439 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -535.378951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.378951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620668 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.081 local terms energy: -147.818282 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -543.359808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.359808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782983 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.008 local terms energy: -162.126882 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -463.888369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.888369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.026934 (E_RNA) where: Base-Base interactions energy: -347.046 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.308 local terms energy: -117.673400 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -454.668633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.668633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.103281 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.475 local terms energy: -111.278996 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -432.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.329454 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -121.961 Base-Backbone interact. energy: 1.179 local terms energy: -113.226004 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -433.875879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.875879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.358188 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -116.310 Base-Backbone interact. energy: 0.339 local terms energy: -118.449868 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -572.341815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.341815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589108 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.003 local terms energy: -164.087460 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -554.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.256180 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.008 local terms energy: -145.403421 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -47.369 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -560.366726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.366726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778513 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.001 local terms energy: -167.475902 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -558.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802362 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.001 local terms energy: -151.320117 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.669 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -540.774561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836200 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.033 local terms energy: -143.882728 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -45.854 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -527.012785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.012785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911337 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.128 local terms energy: -150.372829 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -488.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.778553 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -138.549 Base-Backbone interact. energy: -1.149 local terms energy: -138.706952 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -460.783192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.783192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.401514 (E_RNA) where: Base-Base interactions energy: -335.040 where: short stacking energy: -125.343 Base-Backbone interact. energy: 0.555 local terms energy: -128.916502 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -431.526989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.526989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.083666 (E_RNA) where: Base-Base interactions energy: -323.441 where: short stacking energy: -116.039 Base-Backbone interact. energy: 2.632 local terms energy: -112.274495 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -420.689172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.689172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.158011 (E_RNA) where: Base-Base interactions energy: -329.494 where: short stacking energy: -116.952 Base-Backbone interact. energy: -1.343 local terms energy: -96.321028 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -574.754998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016216 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.000 local terms energy: -169.127627 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -564.181817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.181817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612263 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.631 local terms energy: -156.924219 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.777 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: 235 Temperature: 1.000000 Total energy: -560.923121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183385 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.126 local terms energy: -158.374585 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -552.456082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607095 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.053 local terms energy: -160.693882 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -535.891936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306937 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.000 local terms energy: -151.774697 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -43.828 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -478.472266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.472266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.408976 (E_RNA) where: Base-Base interactions energy: -347.678 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.192 local terms energy: -134.258553 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -518.046518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557410 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.320 local terms energy: -147.349285 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -485.280880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.280880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.467607 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.093 local terms energy: -137.939710 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -432.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.686084 (E_RNA) where: Base-Base interactions energy: -316.772 where: short stacking energy: -117.482 Base-Backbone interact. energy: 0.276 local terms energy: -117.189999 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -436.146038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831401 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.194 local terms energy: -130.306615 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -570.062642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626375 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.005 local terms energy: -162.535461 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -564.438522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750809 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.002 local terms energy: -155.472888 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.959 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -557.240912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988534 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.000 local terms energy: -157.214122 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.256 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -554.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481621 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.454 local terms energy: -165.094230 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -501.206804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.206804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752438 (E_RNA) where: Base-Base interactions energy: -357.492 where: short stacking energy: -130.859 Base-Backbone interact. energy: 0.860 local terms energy: -146.627402 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -513.851376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504495 (E_RNA) where: Base-Base interactions energy: -368.522 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.361 local terms energy: -145.621422 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -528.839126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502139 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.005 local terms energy: -151.246425 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -45.184 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -461.382784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078526 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.391 local terms energy: -125.426408 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -449.467290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.884334 (E_RNA) where: Base-Base interactions energy: -328.261 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.023 local terms energy: -124.600249 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -424.257121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.257121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.866683 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -103.900 Base-Backbone interact. energy: -1.275 local terms energy: -121.915577 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -582.006469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.006469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115869 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.009 local terms energy: -167.101438 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -568.899278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001304 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -158.107231 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -554.196331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269926 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.003 local terms energy: -149.232116 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -550.998742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264905 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.003 local terms energy: -156.888805 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.811 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -514.083658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.083658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331874 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -142.662 Base-Backbone interact. energy: 2.587 local terms energy: -142.834027 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.248 (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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -535.241710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.506987 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.001 local terms energy: -156.461148 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -515.601881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.601881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100576 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.007 local terms energy: -135.223924 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -461.072995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.072995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.449817 (E_RNA) where: Base-Base interactions energy: -331.408 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.537 local terms energy: -129.504521 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -443.515597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.515597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.706758 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -120.148 Base-Backbone interact. energy: 0.415 local terms energy: -119.404830 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -34.870 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -430.875851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.875851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.653009 (E_RNA) where: Base-Base interactions energy: -303.046 where: short stacking energy: -98.793 Base-Backbone interact. energy: -0.416 local terms energy: -128.191689 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -579.041571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310624 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.028759 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -566.487272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535438 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.045 local terms energy: -158.354317 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.405 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -564.032784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574654 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.002 local terms energy: -164.047039 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -553.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853876 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.124 local terms energy: -156.152671 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -548.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184064 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.001 local terms energy: -148.647609 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -493.949902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.979423 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -133.678 Base-Backbone interact. energy: 4.303 local terms energy: -133.667751 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -519.088098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.088098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736842 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.500 local terms energy: -138.368634 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -442.927973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.927973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.438154 (E_RNA) where: Base-Base interactions energy: -325.748 where: short stacking energy: -124.888 Base-Backbone interact. energy: 2.967 local terms energy: -121.656923 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -34.501 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -445.677715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.677715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.246434 (E_RNA) where: Base-Base interactions energy: -322.544 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.318 local terms energy: -131.385008 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -429.648442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.648442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.132288 (E_RNA) where: Base-Base interactions energy: -309.307 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.321 local terms energy: -123.504452 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -574.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385125 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.006 local terms energy: -162.014151 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.589 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -567.303987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.396317 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.001 local terms energy: -157.959715 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.384 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -558.582613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844032 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.004 local terms energy: -158.148323 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -560.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411579 (E_RNA) where: Base-Base interactions energy: -399.145 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.005 local terms energy: -161.261233 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -544.913102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.913102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130334 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.003 local terms energy: -149.279782 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -526.974270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339832 (E_RNA) where: Base-Base interactions energy: -377.262 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.003 local terms energy: -151.464322 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -480.250768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938878 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -127.017 Base-Backbone interact. energy: 0.627 local terms energy: -131.661315 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -438.901695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.901695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.043059 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.351 local terms energy: -113.206822 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -446.790880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968636 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -124.634 Base-Backbone interact. energy: 0.252 local terms energy: -122.958381 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -445.885042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.885042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.969425 (E_RNA) where: Base-Base interactions energy: -330.535 where: short stacking energy: -123.497 Base-Backbone interact. energy: 7.070 local terms energy: -124.504513 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 2.084 (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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -575.007011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129566 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.002 local terms energy: -160.918533 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -562.811413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129551 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.012 local terms energy: -161.644100 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -551.972602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.972602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435643 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.053 local terms energy: -148.251255 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -46.112 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -557.289176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623755 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.032 local terms energy: -155.936534 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -544.015139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.015139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.504805 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.014 local terms energy: -150.027810 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -513.949876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.949876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.302216 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.143 local terms energy: -137.583655 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.990 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -480.587997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.587997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.318436 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -124.997 Base-Backbone interact. energy: -1.083 local terms energy: -135.033032 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -460.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963167 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.214 local terms energy: -113.520538 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -445.938311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.938311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014129 (E_RNA) where: Base-Base interactions energy: -343.404 where: short stacking energy: -128.546 Base-Backbone interact. energy: 2.985 local terms energy: -107.595001 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -432.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.429444 (E_RNA) where: Base-Base interactions energy: -304.713 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.365 local terms energy: -130.351627 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -574.493452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627151 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.004 local terms energy: -163.743858 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -561.095190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375675 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.003 local terms energy: -156.289963 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.881591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073972 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.073 local terms energy: -163.789990 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.845 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -553.710231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924522 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.010 local terms energy: -149.894031 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -546.156962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320031 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.003 local terms energy: -147.607039 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -500.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167012 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.024 local terms energy: -139.450833 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -508.485653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.485653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.915063 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.007 local terms energy: -136.770453 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.429 (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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -458.408793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.408793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.224503 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -121.308 Base-Backbone interact. energy: 4.914 local terms energy: -133.894298 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -441.581059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.581059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.222988 (E_RNA) where: Base-Base interactions energy: -317.843 where: short stacking energy: -119.023 Base-Backbone interact. energy: 1.407 local terms energy: -131.786627 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 6.642 (S_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: 241 Temperature: 1.350000 Total energy: -426.342963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.342963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.896753 (E_RNA) where: Base-Base interactions energy: -313.747 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.409 local terms energy: -113.741556 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -574.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672873 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.103 local terms energy: -169.526667 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -572.760981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916657 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.252 local terms energy: -161.086950 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -557.221776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.221776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.214201 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.033 local terms energy: -158.398488 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -544.598211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317291 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.298 local terms energy: -151.488168 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -46.227 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -546.377771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805486 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.509 local terms energy: -153.763166 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -490.663945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104862 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -137.930 Base-Backbone interact. energy: 0.233 local terms energy: -135.826138 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -472.674611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.674611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.730683 (E_RNA) where: Base-Base interactions energy: -349.608 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.809 local terms energy: -123.313389 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -508.480770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.480770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182802 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.002 local terms energy: -131.839516 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -461.041501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.041501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.897828 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.290 local terms energy: -122.066147 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -34.717 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -447.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.316253 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.672 local terms energy: -127.127205 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -585.644975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273332 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -172.912529 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -49.291 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: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -571.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663021 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.019 local terms energy: -164.310689 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -548.662774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.662774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781749 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.151 local terms energy: -154.903948 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -564.430841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109564 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.000 local terms energy: -161.653510 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -555.908256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.908256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238836 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.114 local terms energy: -156.438096 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.466 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -498.695467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.695467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.258264 (E_RNA) where: Base-Base interactions energy: -361.688 where: short stacking energy: -135.204 Base-Backbone interact. energy: 0.026 local terms energy: -141.864270 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -481.059019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.059019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594882 (E_RNA) where: Base-Base interactions energy: -355.262 where: short stacking energy: -136.095 Base-Backbone interact. energy: 2.767 local terms energy: -129.100435 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -512.330565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127061 (E_RNA) where: Base-Base interactions energy: -369.306 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.044 local terms energy: -143.777000 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -43.395 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -470.382340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.382340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.839889 (E_RNA) where: Base-Base interactions energy: -339.331 where: short stacking energy: -123.548 Base-Backbone interact. energy: 1.292 local terms energy: -132.800860 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.507 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -435.501614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.501614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.531975 (E_RNA) where: Base-Base interactions energy: -327.658 where: short stacking energy: -116.565 Base-Backbone interact. energy: 3.917 local terms energy: -116.790839 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 5.030 (S_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: 244 Temperature: 0.900000 Total energy: -573.566666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.871362 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.070 local terms energy: -163.361866 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -567.216542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268563 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.008 local terms energy: -161.523450 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -558.079447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371001 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.014 local terms energy: -153.467585 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -546.575703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014860 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.002 local terms energy: -146.094709 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -47.033 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -540.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503139 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.175 local terms energy: -142.451771 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -487.634887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.634887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306649 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -130.727 Base-Backbone interact. energy: 4.409 local terms energy: -133.483486 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -524.940345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.355308 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.023 local terms energy: -155.345375 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -457.920719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.920719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594880 (E_RNA) where: Base-Base interactions energy: -332.647 where: short stacking energy: -124.000 Base-Backbone interact. energy: 0.478 local terms energy: -128.425806 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -456.039545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.039545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.908795 (E_RNA) where: Base-Base interactions energy: -335.524 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.599 local terms energy: -122.786184 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -437.473298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.026105 (E_RNA) where: Base-Base interactions energy: -333.059 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.403 local terms energy: -104.564192 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -32.834 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -575.453354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523304 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.049 local terms energy: -164.521164 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.528 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: 245 Temperature: 0.950000 Total energy: -568.592698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711508 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.047 local terms energy: -161.152939 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -565.462850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963610 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.004 local terms energy: -155.440098 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -545.736808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972369 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.034 local terms energy: -149.793605 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.423 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -547.000549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391564 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.382 local terms energy: -148.853704 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -46.876 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: 245 Temperature: 1.150000 Total energy: -532.358103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782404 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.286 local terms energy: -145.057529 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -43.156 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -490.396418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.396418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285112 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -136.198 Base-Backbone interact. energy: 0.597 local terms energy: -128.687776 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.889 (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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -470.916414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.779067 (E_RNA) where: Base-Base interactions energy: -347.899 where: short stacking energy: -132.460 Base-Backbone interact. energy: 0.483 local terms energy: -129.363024 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -461.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.891305 (E_RNA) where: Base-Base interactions energy: -338.807 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.408 local terms energy: -125.676519 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -438.821914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.513698 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.576 local terms energy: -105.826545 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -575.943514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.527708 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.067 local terms energy: -161.039245 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -573.378955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790387 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.006 local terms energy: -164.891695 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -569.733212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812811 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.003 local terms energy: -162.710302 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -532.855747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.855747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.516787 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.285 local terms energy: -152.331436 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -562.056261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325271 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.005 local terms energy: -161.829772 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -537.842665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.842665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095997 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.134 local terms energy: -141.912827 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -469.251776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.308930 (E_RNA) where: Base-Base interactions energy: -337.647 where: short stacking energy: -130.108 Base-Backbone interact. energy: 2.015 local terms energy: -134.677188 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -478.035004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.677746 (E_RNA) where: Base-Base interactions energy: -363.366 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.590 local terms energy: -114.721714 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -451.237779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.237779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.678155 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -133.332 Base-Backbone interact. energy: 0.688 local terms energy: -126.848091 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -459.167085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.167085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.109398 (E_RNA) where: Base-Base interactions energy: -337.674 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.071 local terms energy: -123.364581 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -576.816158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.816158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976836 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -162.216 Base-Backbone interact. energy: 1.944 local terms energy: -170.152577 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -579.046891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.046891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457854 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.042 local terms energy: -165.134298 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -562.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689585 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.578 local terms energy: -162.363055 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -549.695885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152519 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.860 local terms energy: -155.968964 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -549.723527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.723527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300989 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.043 local terms energy: -152.324950 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.614 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: 247 Temperature: 1.150000 Total energy: -529.651954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.840965 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.006 local terms energy: -144.632455 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -47.387 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -490.266373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.266373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.752763 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.739 local terms energy: -130.871681 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -453.877312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.877312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.017002 (E_RNA) where: Base-Base interactions energy: -336.540 where: short stacking energy: -125.870 Base-Backbone interact. energy: 0.953 local terms energy: -119.430344 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -32.751 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -462.121345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.381838 (E_RNA) where: Base-Base interactions energy: -330.618 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.140 local terms energy: -133.624274 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 2.260 (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: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -439.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.350115 (E_RNA) where: Base-Base interactions energy: -325.293 where: short stacking energy: -120.079 Base-Backbone interact. energy: 8.027 local terms energy: -123.083919 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -35.254 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -573.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552999 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.017 local terms energy: -164.788014 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -564.036037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645411 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.005 local terms energy: -163.731639 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -48.785 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: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -581.751224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286562 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.005 local terms energy: -169.964853 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -558.291416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421329 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.016 local terms energy: -160.885273 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.758 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: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -547.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791996 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.166 local terms energy: -153.095962 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -533.289736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.289736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514024 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.003 local terms energy: -139.364731 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -45.390 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -477.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.177845 (E_RNA) where: Base-Base interactions energy: -344.408 where: short stacking energy: -130.902 Base-Backbone interact. energy: 3.149 local terms energy: -136.918377 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -485.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940872 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.923 local terms energy: -130.502421 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -461.058494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.058494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.709597 (E_RNA) where: Base-Base interactions energy: -327.285 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.554 local terms energy: -134.870767 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -413.055142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.055142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.120143 (E_RNA) where: Base-Base interactions energy: -296.991 where: short stacking energy: -104.794 Base-Backbone interact. energy: 0.895 local terms energy: -121.023602 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -578.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510166 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.041 local terms energy: -165.113352 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.118 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -566.939003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043039 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.502 local terms energy: -165.116421 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -560.258320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378453 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.045 local terms energy: -154.941588 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -560.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.996291 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.005 local terms energy: -151.285844 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.920 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -546.157697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384776 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.379 local terms energy: -149.666534 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -530.558973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.558973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254231 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.007 local terms energy: -155.573811 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -477.003017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.003017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.089109 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -126.185 Base-Backbone interact. energy: 0.323 local terms energy: -137.388342 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -477.358373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.358373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.756477 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -132.262 Base-Backbone interact. energy: 1.077 local terms energy: -129.749598 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -473.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.183143 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.211 local terms energy: -139.456640 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 3.049 (S_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: 249 Temperature: 1.350000 Total energy: -444.726316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.726316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.200898 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -121.848 Base-Backbone interact. energy: 3.712 local terms energy: -133.040438 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -563.662724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758531 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.001 local terms energy: -165.981517 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.681 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: 250 Temperature: 0.950000 Total energy: -565.833038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808468 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.021 local terms energy: -155.392326 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -554.821185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.821185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859013 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.168 local terms energy: -150.205155 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.789 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -550.198250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372115 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.007 local terms energy: -158.174267 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.652 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -538.273256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.273256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520878 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.006 local terms energy: -153.376567 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -534.987997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309926 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.252 local terms energy: -143.896469 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -475.132229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.290859 (E_RNA) where: Base-Base interactions energy: -343.330 where: short stacking energy: -132.825 Base-Backbone interact. energy: 0.329 local terms energy: -136.289434 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -458.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325537 (E_RNA) where: Base-Base interactions energy: -338.915 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.404 local terms energy: -122.006389 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -38.723 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -475.056884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.525609 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -120.548 Base-Backbone interact. energy: 0.340 local terms energy: -137.353723 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -34.143 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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -404.472477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.472477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.261008 (E_RNA) where: Base-Base interactions energy: -300.856 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.807 local terms energy: -110.597951 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 7.789 (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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -573.797889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884288 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.044 local terms energy: -165.351208 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -570.233184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505471 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -158.231281 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -550.816934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974736 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.589 local terms energy: -154.577121 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -545.226399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.226399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134593 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.794 local terms energy: -144.158944 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.489956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966100 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.001 local terms energy: -153.511641 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -45.583 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -536.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.673251 (E_RNA) where: Base-Base interactions energy: -377.556 where: short stacking energy: -152.501 Base-Backbone interact. energy: 0.144 local terms energy: -160.732657 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -471.086001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.086001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194664 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -129.055 Base-Backbone interact. energy: 1.259 local terms energy: -128.906376 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. 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: -455.078573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.078573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.602176 (E_RNA) where: Base-Base interactions energy: -334.575 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.142 local terms energy: -123.884986 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 3.524 (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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -466.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.684736 (E_RNA) where: Base-Base interactions energy: -342.299 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.319 local terms energy: -124.067161 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -431.210602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.210602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.573107 (E_RNA) where: Base-Base interactions energy: -318.499 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.237 local terms energy: -115.836651 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -569.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191423 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.044 local terms energy: -154.943497 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.373 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -569.677970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857927 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.006 local terms energy: -166.990574 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.987 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -555.624967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118721 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.043 local terms energy: -159.423119 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -543.734047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.734047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.069727 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.454 local terms energy: -148.825909 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -539.995512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328905 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.043 local terms energy: -155.588749 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.448 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -543.477751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.704565 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.001 local terms energy: -155.803779 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -469.427737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130052 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -129.881 Base-Backbone interact. energy: 1.830 local terms energy: -125.817624 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -464.313483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.313483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.040883 (E_RNA) where: Base-Base interactions energy: -328.203 where: short stacking energy: -117.320 Base-Backbone interact. energy: 1.635 local terms energy: -139.472866 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -480.993014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.993014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.785109 (E_RNA) where: Base-Base interactions energy: -357.976 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.072 local terms energy: -125.879592 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -402.436157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.425835 (E_RNA) where: Base-Base interactions energy: -296.891 where: short stacking energy: -108.476 Base-Backbone interact. energy: 0.109 local terms energy: -112.644348 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -558.674028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.674028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828359 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.136 local terms energy: -165.709900 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.009 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: 253 Temperature: 0.950000 Total energy: -573.722108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122480 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.002 local terms energy: -169.481043 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -553.529565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.800045 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.002 local terms energy: -152.407498 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.585 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -553.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702135 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.001 local terms energy: -160.642625 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -555.617057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.617057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714387 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.012 local terms energy: -156.013126 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -539.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131842 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.079 local terms energy: -157.507644 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.587 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -493.634766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.634766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210553 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -141.868 Base-Backbone interact. energy: 0.744 local terms energy: -124.155841 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -492.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372629 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -138.597 Base-Backbone interact. energy: -1.690 local terms energy: -135.834665 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -39.549 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -462.276777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.591314 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.605 local terms energy: -126.482937 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -402.234495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.234495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.083685 (E_RNA) where: Base-Base interactions energy: -288.295 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.559 local terms energy: -116.229094 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -576.176885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298995 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -168.534373 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.979 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -546.055945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.055945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214371 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.245 local terms energy: -153.120272 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -42.847 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -557.526281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945866 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.004 local terms energy: -154.444803 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.680 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -552.929788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593719 (E_RNA) where: Base-Base interactions energy: -398.692 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.010 local terms energy: -154.891844 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -540.064093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.064093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720939 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.674 local terms energy: -159.112275 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.114 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -529.172716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.172716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611830 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.407 local terms energy: -133.682067 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -492.094749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.094749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.621239 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.037 local terms energy: -127.739449 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -461.023075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.023075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525094 (E_RNA) where: Base-Base interactions energy: -339.159 where: short stacking energy: -129.975 Base-Backbone interact. energy: 0.198 local terms energy: -123.563657 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 1.502 (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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -464.952331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.952331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.248795 (E_RNA) where: Base-Base interactions energy: -353.401 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.389 local terms energy: -114.458403 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -423.227181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.227181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.424322 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -110.356 Base-Backbone interact. energy: 3.672 local terms energy: -125.885320 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -574.235058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597009 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.004 local terms energy: -169.964031 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -564.532547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107739 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.037 local terms energy: -161.430919 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -554.863623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371154 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.004 local terms energy: -155.349319 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.625 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -545.780386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834687 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.032 local terms energy: -146.737162 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -544.671144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883457 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.063 local terms energy: -149.416827 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -536.873731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.873731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599590 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.216 local terms energy: -147.630542 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -508.464876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.464876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126470 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.020 local terms energy: -153.538854 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -457.521524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.521524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.254084 (E_RNA) where: Base-Base interactions energy: -336.867 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.160 local terms energy: -122.227476 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -427.730343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.730343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.557233 (E_RNA) where: Base-Base interactions energy: -321.115 where: short stacking energy: -113.662 Base-Backbone interact. energy: 2.690 local terms energy: -110.131562 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -30.837 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -456.552453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426322 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -120.898 Base-Backbone interact. energy: 1.625 local terms energy: -137.627592 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -572.900834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.655079 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.007 local terms energy: -165.742260 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.707 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -575.333721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749241 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.006 local terms energy: -165.100516 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -50.999 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -558.459150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527006 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -158.969 Base-Backbone interact. energy: 0.019 local terms energy: -161.003583 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -549.775587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.775587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845923 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.130 local terms energy: -155.597349 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -563.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520806 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.117 local terms energy: -161.718186 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.986 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -524.296971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.504748 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.035 local terms energy: -146.514019 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -45.111 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -468.582084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.582084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.891221 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.536 local terms energy: -127.255810 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -32.815 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -513.416929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.416929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067145 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.043 local terms energy: -152.497952 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -438.845040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.845040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.800497 (E_RNA) where: Base-Base interactions energy: -326.635 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.713 local terms energy: -112.452045 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -441.236260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.236260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.542896 (E_RNA) where: Base-Base interactions energy: -327.842 where: short stacking energy: -117.127 Base-Backbone interact. energy: 3.305 local terms energy: -120.006192 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -575.027725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124145 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -166.079 Base-Backbone interact. energy: 0.471 local terms energy: -162.251801 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.788 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -570.049984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.049984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144258 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.291 local terms energy: -159.398411 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -46.366 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -559.907451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086183 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.239 local terms energy: -157.546154 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -565.436264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589855 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.070 local terms energy: -161.920467 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -537.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970357 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.315 local terms energy: -150.398163 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -481.126505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.126505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743050 (E_RNA) where: Base-Base interactions energy: -355.497 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.755 local terms energy: -128.490343 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 3.617 (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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -522.103859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.103859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467659 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.004 local terms energy: -138.090459 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -514.223285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.467143 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.015 local terms energy: -122.844108 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -453.012252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.012252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.715052 (E_RNA) where: Base-Base interactions energy: -322.428 where: short stacking energy: -125.092 Base-Backbone interact. energy: -0.570 local terms energy: -132.717294 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 2.703 (S_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: 257 Temperature: 1.350000 Total energy: -427.089765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.089765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.206456 (E_RNA) where: Base-Base interactions energy: -304.948 where: short stacking energy: -114.075 Base-Backbone interact. energy: 1.184 local terms energy: -126.442368 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -568.732159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071186 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -165.179452 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.427 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -566.070891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133081 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.019007 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -557.756090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.756090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371118 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.003 local terms energy: -152.452805 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -555.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763252 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.575 local terms energy: -156.488325 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -545.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.766666 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.003 local terms energy: -152.163659 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -493.293171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.077368 (E_RNA) where: Base-Base interactions energy: -353.336 where: short stacking energy: -136.847 Base-Backbone interact. energy: 0.123 local terms energy: -141.864181 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -514.784899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.784899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.345138 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -136.956 Base-Backbone interact. energy: 0.486 local terms energy: -145.465802 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -41.824 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -505.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062752 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.003 local terms energy: -143.744216 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -42.956 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -443.471318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.471318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.095538 (E_RNA) where: Base-Base interactions energy: -314.810 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.342 local terms energy: -131.943414 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -423.214509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.214509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.195702 (E_RNA) where: Base-Base interactions energy: -316.958 where: short stacking energy: -116.863 Base-Backbone interact. energy: 4.079 local terms energy: -113.316030 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -585.444333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.444333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707899 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.197 local terms energy: -169.810686 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -49.988 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: 259 Temperature: 0.950000 Total energy: -566.252909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362397 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.000 local terms energy: -169.295757 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -46.914 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -563.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278744 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.005 local terms energy: -167.231188 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -51.246 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -557.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203551 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.002 local terms energy: -150.999187 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -544.888226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.888226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951782 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.006 local terms energy: -152.522176 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -534.880775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319248 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.903 local terms energy: -149.697441 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -489.241991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775420 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -137.855 Base-Backbone interact. energy: 2.308 local terms energy: -141.218924 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -513.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003990 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.004 local terms energy: -126.416224 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -45.495 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -454.730091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.730091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.282718 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -124.784 Base-Backbone interact. energy: 0.363 local terms energy: -125.543626 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -419.605253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.605253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.677881 (E_RNA) where: Base-Base interactions energy: -309.237 where: short stacking energy: -118.343 Base-Backbone interact. energy: 0.570 local terms energy: -116.010748 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -571.932606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246049 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.001 local terms energy: -166.412816 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -562.722617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913338 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.462 local terms energy: -161.978711 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -555.944353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565755 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.452 local terms energy: -152.647857 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -551.175143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340700 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.002 local terms energy: -152.174412 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -534.485458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.485458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153663 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.136 local terms energy: -152.439125 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -543.404059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916417 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.003 local terms energy: -145.218341 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -512.616525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.616525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.060587 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.224 local terms energy: -139.083183 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -498.105892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748980 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -138.509 Base-Backbone interact. energy: 0.226 local terms energy: -141.311563 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -399.478736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.478736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.153717 (E_RNA) where: Base-Base interactions energy: -296.230 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.956 local terms energy: -108.968037 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -449.118957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.844611 (E_RNA) where: Base-Base interactions energy: -327.992 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.125 local terms energy: -125.727368 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -579.824666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310355 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.041 local terms energy: -166.183908 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -568.058107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418944 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.185 local terms energy: -164.712155 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -560.624147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.624147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688352 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.577 local terms energy: -160.045821 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.038 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -545.771006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.966972 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.062 local terms energy: -155.895785 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.661 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -525.776367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.053154 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.004 local terms energy: -148.636844 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.333 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -539.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.632102 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.025 local terms energy: -153.884500 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -45.154 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -509.660443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.292219 (E_RNA) where: Base-Base interactions energy: -374.339 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.002 local terms energy: -135.951248 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.520 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -439.260188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.260188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.308191 (E_RNA) where: Base-Base interactions energy: -314.783 where: short stacking energy: -112.418 Base-Backbone interact. energy: 1.029 local terms energy: -128.553839 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -458.589463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.589463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.465123 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -132.814 Base-Backbone interact. energy: 1.411 local terms energy: -122.069921 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -447.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.259368 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -127.219 Base-Backbone interact. energy: 0.960 local terms energy: -102.026310 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -30.364 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -575.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074636 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.003 local terms energy: -161.967643 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -566.456763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742916 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.049 local terms energy: -160.081208 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -556.511686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887541 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.952989 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.539 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -547.159396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.400037 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.010 local terms energy: -155.555838 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -544.490434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899949 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.023 local terms energy: -160.909896 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -530.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359778 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.510 local terms energy: -141.974446 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -45.348 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -517.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333888 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.675 local terms energy: -143.058033 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -453.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.032568 (E_RNA) where: Base-Base interactions energy: -327.082 where: short stacking energy: -124.317 Base-Backbone interact. energy: 0.733 local terms energy: -130.683617 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -464.248853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.248853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.470790 (E_RNA) where: Base-Base interactions energy: -337.370 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.743 local terms energy: -127.407083 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -440.206136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.206136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.078526 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -116.177 Base-Backbone interact. energy: 2.723 local terms energy: -112.390704 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -578.412265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557299 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.041 local terms energy: -161.676857 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -564.629491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979006 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.356 local terms energy: -160.946881 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -562.755369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390352 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.269 local terms energy: -157.074263 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -548.736957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084722 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.002 local terms energy: -155.772925 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -535.754606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.754606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.275281 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.328 local terms energy: -151.927530 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -528.006442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.006442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.511990 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.014 local terms energy: -137.805881 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -518.711520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.711520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.577606 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.001 local terms energy: -143.398247 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -483.360804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843132 (E_RNA) where: Base-Base interactions energy: -350.072 where: short stacking energy: -133.505 Base-Backbone interact. energy: -1.467 local terms energy: -132.304108 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -36.988 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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -441.721132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.721132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.395030 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -110.158 Base-Backbone interact. energy: 2.760 local terms energy: -120.528778 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -460.717102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.526452 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -127.022 Base-Backbone interact. energy: 4.847 local terms energy: -126.963583 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -573.661331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014680 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.045 local terms energy: -162.213476 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -573.431265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743884 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.026 local terms energy: -162.161844 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.139 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -559.467041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696109 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -169.256 Base-Backbone interact. energy: 0.039 local terms energy: -159.556559 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -548.636454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742504 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.001 local terms energy: -147.900878 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -44.912 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -538.867985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287507 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.290 local terms energy: -156.554380 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -46.656 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -535.878733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575864 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.180 local terms energy: -150.482871 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -530.074812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.074812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489771 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.564 local terms energy: -137.980874 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -446.211384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.211384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.551094 (E_RNA) where: Base-Base interactions energy: -339.253 where: short stacking energy: -117.245 Base-Backbone interact. energy: 0.986 local terms energy: -109.674295 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -470.566102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.566102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088903 (E_RNA) where: Base-Base interactions energy: -343.814 where: short stacking energy: -127.026 Base-Backbone interact. energy: 1.229 local terms energy: -131.504022 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -37.295 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -436.421005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.421005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.502436 (E_RNA) where: Base-Base interactions energy: -306.721 where: short stacking energy: -104.277 Base-Backbone interact. energy: 2.002 local terms energy: -136.784127 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -574.408965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894136 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.002 local terms energy: -165.494144 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.200 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -562.919196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248234 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -156.294879 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -560.061229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311553 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.001 local terms energy: -155.877889 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -550.349725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393401 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.003 local terms energy: -153.019271 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -551.521115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.521115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.750948 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.416 local terms energy: -151.130808 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -539.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093649 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.062 local terms energy: -154.033110 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -517.667951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.667951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217679 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.001 local terms energy: -140.811433 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -455.345932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.345932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.154929 (E_RNA) where: Base-Base interactions energy: -337.230 where: short stacking energy: -127.033 Base-Backbone interact. energy: 0.247 local terms energy: -119.171546 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.042 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -451.034876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.806209 (E_RNA) where: Base-Base interactions energy: -335.872 where: short stacking energy: -127.049 Base-Backbone interact. energy: 0.317 local terms energy: -120.383654 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -443.913049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.913049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568980 (E_RNA) where: Base-Base interactions energy: -325.820 where: short stacking energy: -132.583 Base-Backbone interact. energy: 0.716 local terms energy: -125.465032 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -567.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173541 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.114 local terms energy: -164.799495 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.455 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -555.069342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.424582 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.009 local terms energy: -152.858050 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -557.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550862 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.466286 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -545.449595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.449595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125365 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.031 local terms energy: -148.062807 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -552.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602994 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.321 local terms energy: -152.249556 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.366 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -533.385545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.290859 (E_RNA) where: Base-Base interactions energy: -381.598 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.002 local terms energy: -152.690725 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -519.333549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.333549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.152237 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.077 local terms energy: -155.356947 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -45.847 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -456.415190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.415190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.923375 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.406 local terms energy: -131.915060 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -463.926473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.790314 (E_RNA) where: Base-Base interactions energy: -340.372 where: short stacking energy: -127.818 Base-Backbone interact. energy: 0.052 local terms energy: -127.470860 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -414.118297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.118297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.403485 (E_RNA) where: Base-Base interactions energy: -287.432 where: short stacking energy: -98.420 Base-Backbone interact. energy: -1.693 local terms energy: -126.464369 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -573.923817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129276 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.575 local terms energy: -168.081411 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -566.195181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308564 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.003 local terms energy: -164.749516 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.113 (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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -550.202468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.202468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635649 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.740 local terms energy: -157.450268 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -549.277883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560496 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.491 local terms energy: -158.720221 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.812 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -540.677794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.677794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097788 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.001 local terms energy: -150.682960 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.916 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -539.727152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232943 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.004 local terms energy: -153.099344 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -513.705601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.705601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.348489 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.017 local terms energy: -138.804498 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -44.535 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: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -464.277989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917057 (E_RNA) where: Base-Base interactions energy: -334.809 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.598 local terms energy: -136.509500 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -442.051656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.051656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.417858 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -123.727 Base-Backbone interact. energy: 0.274 local terms energy: -103.751276 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -34.014 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -439.713272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.713272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325261 (E_RNA) where: Base-Base interactions energy: -324.858 where: short stacking energy: -126.092 Base-Backbone interact. energy: -2.547 local terms energy: -117.920616 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -578.174650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704108 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.001 local terms energy: -160.345994 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.340 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -558.273788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360005 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.018 local terms energy: -156.199867 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.874 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: 268 Temperature: 1.000000 Total energy: -566.538230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.538230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032803 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.004 local terms energy: -163.134297 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -548.683504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800196 (E_RNA) where: Base-Base interactions energy: -397.278 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.414 local terms energy: -152.427627 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -543.619365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672159 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.006 local terms energy: -159.901817 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -536.075444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.075444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395757 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.588 local terms energy: -151.269364 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.523 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -516.422511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998684 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -147.655 Base-Backbone interact. energy: -0.013 local terms energy: -147.640979 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -463.523408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.461984 (E_RNA) where: Base-Base interactions energy: -343.591 where: short stacking energy: -128.652 Base-Backbone interact. energy: 0.617 local terms energy: -124.700635 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -442.203864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.203864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.134942 (E_RNA) where: Base-Base interactions energy: -323.087 where: short stacking energy: -121.305 Base-Backbone interact. energy: 5.824 local terms energy: -125.871996 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -448.782371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.223707 (E_RNA) where: Base-Base interactions energy: -328.538 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.354 local terms energy: -120.331809 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -31.784 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -576.568546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729678 (E_RNA) where: Base-Base interactions energy: -412.984 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.245 local terms energy: -163.500374 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -566.148416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.148416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790939 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.086 local terms energy: -162.532577 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -45.509 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -550.102033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419849 (E_RNA) where: Base-Base interactions energy: -402.805 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.606 local terms energy: -147.794799 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -555.313425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465907 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.008 local terms energy: -160.704875 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -542.678294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710088 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.010 local terms energy: -151.288504 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -47.941 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -521.897625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.726462 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -143.053 Base-Backbone interact. energy: -0.017 local terms energy: -144.968990 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.769 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -524.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.941369 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.000 local terms energy: -142.533032 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -461.316683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.042927 (E_RNA) where: Base-Base interactions energy: -333.012 where: short stacking energy: -122.034 Base-Backbone interact. energy: 0.585 local terms energy: -130.064112 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -445.248994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.248994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.150933 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -127.811 Base-Backbone interact. energy: 2.169 local terms energy: -126.072048 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -439.372924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.372924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.798437 (E_RNA) where: Base-Base interactions energy: -319.951 where: short stacking energy: -117.293 Base-Backbone interact. energy: -1.637 local terms energy: -126.210548 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -575.042628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227929 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.002 local terms energy: -165.782225 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -560.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916201 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.003 local terms energy: -158.979170 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -560.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366774 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.014 local terms energy: -164.397877 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -549.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.613019 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.348 local terms energy: -154.155166 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -554.433122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663693 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.000 local terms energy: -155.440345 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.793 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -506.892801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.892801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.166474 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.288 local terms energy: -119.707045 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -44.119 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -512.864438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.864438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010519 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.155 local terms energy: -149.948869 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -459.031755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.031755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.405599 (E_RNA) where: Base-Base interactions energy: -322.926 where: short stacking energy: -114.759 Base-Backbone interact. energy: -1.342 local terms energy: -139.137770 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -460.865062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.865062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.781448 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -122.969 Base-Backbone interact. energy: 2.341 local terms energy: -135.614948 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -436.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.222258 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -122.236 Base-Backbone interact. energy: 5.178 local terms energy: -121.863726 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -576.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864878 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.042 local terms energy: -163.290383 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -570.890543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146295 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.008 local terms energy: -161.365706 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -561.785882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339005 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.043 local terms energy: -161.372922 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -547.389426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.389426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741352 (E_RNA) where: Base-Base interactions energy: -398.595 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.006 local terms energy: -149.139584 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -43.981 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -523.233520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951182 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.056 local terms energy: -134.778814 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.019728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.429061 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.011 local terms energy: -162.350956 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -508.900913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.900913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.176311 (E_RNA) where: Base-Base interactions energy: -372.944 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.029 local terms energy: -136.202994 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -41.994 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -464.476677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.476677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.484253 (E_RNA) where: Base-Base interactions energy: -330.621 where: short stacking energy: -124.440 Base-Backbone interact. energy: -1.255 local terms energy: -136.608124 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -436.089010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.089010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.994055 (E_RNA) where: Base-Base interactions energy: -310.327 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.523 local terms energy: -127.714898 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -456.075477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.075477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648842 (E_RNA) where: Base-Base interactions energy: -343.070 where: short stacking energy: -130.665 Base-Backbone interact. energy: 2.336 local terms energy: -116.914204 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -572.325658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591621 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -159.169462 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.667 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -560.175360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393924 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.012 local terms energy: -152.896570 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -555.363497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565353 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.577 local terms energy: -162.149821 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -548.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623649 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.181 local terms energy: -147.744239 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.756 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -544.941527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255257 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.001 local terms energy: -152.595377 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -534.430691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.430691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553078 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.004 local terms energy: -152.264092 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -470.095954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.918791 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.441 local terms energy: -124.863929 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -497.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299017 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -145.535 Base-Backbone interact. energy: 1.788 local terms energy: -126.355068 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -447.477357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.477357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512030 (E_RNA) where: Base-Base interactions energy: -320.382 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.513 local terms energy: -130.616518 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 4.035 (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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -430.134433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.134433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.047726 (E_RNA) where: Base-Base interactions energy: -324.668 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.104 local terms energy: -107.275988 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -580.795409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931214 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.026 local terms energy: -171.578086 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -565.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.817645 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.044 local terms energy: -164.375596 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.750 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -547.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504501 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.625 local terms energy: -150.232280 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -45.557 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -556.428850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.428850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629756 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.163 local terms energy: -149.867932 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -538.265699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.749040 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.005 local terms energy: -145.396727 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -480.327545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.327545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758234 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -125.414 Base-Backbone interact. energy: 0.820 local terms energy: -140.131171 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -530.594068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176970 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.315 local terms energy: -150.010101 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -529.903153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328358 (E_RNA) where: Base-Base interactions energy: -386.319 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.070 local terms energy: -143.938620 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -462.269999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.951096 (E_RNA) where: Base-Base interactions energy: -335.636 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.891 local terms energy: -126.423991 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -34.684 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -443.368673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.368673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.590213 (E_RNA) where: Base-Base interactions energy: -324.272 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.582 local terms energy: -120.736092 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -565.677564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816708 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.015 local terms energy: -167.050359 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -572.510357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951675 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.012 local terms energy: -165.201929 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.191 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -561.596391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702087 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.003 local terms energy: -155.256944 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -549.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685203 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.001 local terms energy: -156.145851 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -497.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.395228 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -133.858 Base-Backbone interact. energy: 0.637 local terms energy: -142.796710 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -533.594435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.352329 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.037 local terms energy: -150.721924 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -533.321325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.321325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.870103 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -146.646 Base-Backbone interact. energy: 0.971 local terms energy: -156.228933 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -528.708626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.708626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.893909 (E_RNA) where: Base-Base interactions energy: -383.220 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.045 local terms energy: -145.629378 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -465.426620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.952965 (E_RNA) where: Base-Base interactions energy: -336.673 where: short stacking energy: -123.155 Base-Backbone interact. energy: 1.845 local terms energy: -134.124815 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 3.526 (S_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: 274 Temperature: 1.350000 Total energy: -454.796038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.796038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.776609 (E_RNA) where: Base-Base interactions energy: -337.276 where: short stacking energy: -114.423 Base-Backbone interact. energy: 0.767 local terms energy: -120.268082 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -571.846216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013550 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.051 local terms energy: -156.353075 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.325 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -562.075932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138305 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.045 local terms energy: -157.105273 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -545.993314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475919 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.042 local terms energy: -151.917742 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -558.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238823 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.000 local terms energy: -155.509271 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -470.042447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.042447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.427263 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -129.510 Base-Backbone interact. energy: 2.212 local terms energy: -137.826969 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -529.135640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802311 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.004 local terms energy: -150.029569 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -519.166337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.166337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.590982 (E_RNA) where: Base-Base interactions energy: -375.138 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.001 local terms energy: -146.092936 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -454.345860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648893 (E_RNA) where: Base-Base interactions energy: -326.732 where: short stacking energy: -129.084 Base-Backbone interact. energy: 0.989 local terms energy: -132.905910 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -512.314139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561584 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.005 local terms energy: -132.224051 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -449.162227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.162227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.915181 (E_RNA) where: Base-Base interactions energy: -318.004 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.897 local terms energy: -131.014010 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -577.081863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164844 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.239 local terms energy: -166.488889 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.083 (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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -556.970526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.023932 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.009 local terms energy: -157.039029 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -565.951501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165889 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -168.036903 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.089 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -549.780432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.947243 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.042 local terms energy: -160.092904 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -531.364184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751154 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -147.150 Base-Backbone interact. energy: 0.273 local terms energy: -145.913057 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.351 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: 276 Temperature: 1.150000 Total energy: -470.128637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.128637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228817 (E_RNA) where: Base-Base interactions energy: -335.781 where: short stacking energy: -128.336 Base-Backbone interact. energy: 0.857 local terms energy: -138.305349 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -532.334846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.334846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714710 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -152.769 Base-Backbone interact. energy: 1.797 local terms energy: -149.874963 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -464.280347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.280347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131229 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.325 local terms energy: -126.597460 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -517.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910584 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.002 local terms energy: -152.782053 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.469 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -439.988494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.988494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.929967 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -125.382 Base-Backbone interact. energy: 1.136 local terms energy: -120.156135 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -572.188538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340745 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.182 local terms energy: -161.395425 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -51.773 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -553.556373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659696 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.028 local terms energy: -152.825296 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -557.448127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.761862 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.002 local terms energy: -150.286217 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -45.077 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -552.449608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.782362 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.002 local terms energy: -151.483305 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -540.109087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412103 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.076 local terms energy: -143.858447 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -526.832211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.832211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.152882 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -138.246 Base-Backbone interact. energy: -0.049 local terms energy: -144.955640 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -475.140791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.002227 (E_RNA) where: Base-Base interactions energy: -343.699 where: short stacking energy: -127.044 Base-Backbone interact. energy: 1.661 local terms energy: -137.963931 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -500.689428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.689428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.687173 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.169 local terms energy: -131.432877 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -470.540754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.540754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504083 (E_RNA) where: Base-Base interactions energy: -342.011 where: short stacking energy: -132.539 Base-Backbone interact. energy: -1.570 local terms energy: -129.922697 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 2.963 (S_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: 277 Temperature: 1.350000 Total energy: -443.434320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.434320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.159740 (E_RNA) where: Base-Base interactions energy: -340.175 where: short stacking energy: -116.795 Base-Backbone interact. energy: 0.222 local terms energy: -104.206765 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -31.751 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -567.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398691 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.225871 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -575.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565362 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.002 local terms energy: -163.456425 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.790 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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -559.521378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731417 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.007 local terms energy: -162.031316 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.445 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -541.895283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001635 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.021 local terms energy: -153.810816 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -42.726 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: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -550.197226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.609109 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.096 local terms energy: -145.230189 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -534.856041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267519 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.100 local terms energy: -156.031036 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.809 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -531.894653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289971 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.063 local terms energy: -159.426781 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -473.520993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.520993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.759511 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.226 local terms energy: -131.664100 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -37.631 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -452.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.969899 (E_RNA) where: Base-Base interactions energy: -336.641 where: short stacking energy: -124.130 Base-Backbone interact. energy: -1.469 local terms energy: -115.860094 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -472.046102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.046102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049308 (E_RNA) where: Base-Base interactions energy: -345.196 where: short stacking energy: -123.306 Base-Backbone interact. energy: 0.838 local terms energy: -128.690925 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -569.706279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071047 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.005 local terms energy: -167.205753 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -562.778889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048957 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.253 local terms energy: -159.765065 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.270 (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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -556.958228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.958228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108869 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.633 local terms energy: -155.879221 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.292 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -557.241641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581364 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.243 local terms energy: -146.189127 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.005 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: 279 Temperature: 1.100000 Total energy: -546.828229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051014 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.107 local terms energy: -149.790556 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -536.376909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.376909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899787 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.012 local terms energy: -148.382385 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -525.631010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816914 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.313 local terms energy: -137.011354 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -49.198 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -459.851050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.851050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.904450 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -132.899 Base-Backbone interact. energy: -1.064 local terms energy: -119.433111 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -33.959 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -434.776653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.776653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.722284 (E_RNA) where: Base-Base interactions energy: -305.984 where: short stacking energy: -115.998 Base-Backbone interact. energy: -2.403 local terms energy: -131.563801 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -436.859753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.859753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.672522 (E_RNA) where: Base-Base interactions energy: -326.842 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.769 local terms energy: -110.061481 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -30.850 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -573.279160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413783 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.050 local terms energy: -160.642067 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.974 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -575.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.717902 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.153 local terms energy: -165.499358 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -562.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234343 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.238 local terms energy: -160.364282 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.039 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: 280 Temperature: 1.050000 Total energy: -549.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495626 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.156 local terms energy: -149.513824 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -536.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994701 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.795064 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -543.822640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.822640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.309144 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.004 local terms energy: -147.845562 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.209 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -532.862251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321179 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.085 local terms energy: -149.267563 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -466.737663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.706058 (E_RNA) where: Base-Base interactions energy: -332.995 where: short stacking energy: -126.256 Base-Backbone interact. energy: -2.347 local terms energy: -135.364171 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -464.895825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.895825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911874 (E_RNA) where: Base-Base interactions energy: -330.295 where: short stacking energy: -118.571 Base-Backbone interact. energy: 0.125 local terms energy: -137.742409 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -455.595524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.595524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.273214 (E_RNA) where: Base-Base interactions energy: -345.428 where: short stacking energy: -129.183 Base-Backbone interact. energy: 0.686 local terms energy: -113.530700 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -574.451772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570815 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.001 local terms energy: -168.432973 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -551.307578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389686 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.009 local terms energy: -150.171396 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -46.862 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -565.166831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319836 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.000 local terms energy: -163.562728 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -549.434208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.616541 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.006 local terms energy: -143.944183 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.797 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -544.261123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768312 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.001 local terms energy: -150.271284 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -525.660418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.660418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101541 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.017 local terms energy: -134.704692 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -525.010284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472711 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.069 local terms energy: -144.874098 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -45.556 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -453.516364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.516364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.616726 (E_RNA) where: Base-Base interactions energy: -317.009 where: short stacking energy: -113.611 Base-Backbone interact. energy: 1.838 local terms energy: -139.445933 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -34.909 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -466.380949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.644189 (E_RNA) where: Base-Base interactions energy: -329.780 where: short stacking energy: -124.062 Base-Backbone interact. energy: 1.278 local terms energy: -139.142585 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -421.853033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.853033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.143877 (E_RNA) where: Base-Base interactions energy: -325.905 where: short stacking energy: -117.007 Base-Backbone interact. energy: 1.139 local terms energy: -101.378340 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -558.794781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011974 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -155.658 Base-Backbone interact. energy: 0.026 local terms energy: -150.713342 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -47.197 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -552.326053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.326053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699213 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.004 local terms energy: -147.233165 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.728 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -569.456584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582483 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.001 local terms energy: -164.224404 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.286 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -551.982752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270774 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.007 local terms energy: -158.173682 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.638 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -541.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534329 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.223 local terms energy: -145.948908 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.357 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -536.100506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.670251 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.002 local terms energy: -151.734501 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -522.205361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451037 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.315 local terms energy: -142.286494 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -46.979 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -452.458774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.458774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.923715 (E_RNA) where: Base-Base interactions energy: -332.050 where: short stacking energy: -118.281 Base-Backbone interact. energy: 1.951 local terms energy: -122.824342 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -457.551689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.551689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.249500 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -119.264 Base-Backbone interact. energy: 0.716 local terms energy: -142.219145 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -454.651199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.651199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944204 (E_RNA) where: Base-Base interactions energy: -320.339 where: short stacking energy: -122.431 Base-Backbone interact. energy: -1.157 local terms energy: -136.448114 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -565.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290746 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.002 local terms energy: -158.345473 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.446 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -553.951448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012333 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.003 local terms energy: -159.019639 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -561.269929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.269929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625495 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.066 local terms energy: -161.274851 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -548.204668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378186 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.278428 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.524 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -548.234306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545737 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.287302 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -547.511349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779778 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.002 local terms energy: -152.641061 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -533.634188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921429 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.028 local terms energy: -155.506966 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -473.728535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.764351 (E_RNA) where: Base-Base interactions energy: -342.241 where: short stacking energy: -131.653 Base-Backbone interact. energy: 2.360 local terms energy: -134.883918 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -435.848189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.848189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.540592 (E_RNA) where: Base-Base interactions energy: -326.489 where: short stacking energy: -126.714 Base-Backbone interact. energy: 1.092 local terms energy: -111.143440 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -430.754398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.047852 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.568 local terms energy: -113.495838 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -578.743512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062352 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -172.793944 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -560.348453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.348453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418997 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.241 local terms energy: -155.750752 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.158 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -564.616802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.616802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840255 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.003 local terms energy: -157.823169 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -561.070028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220116 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.004 local terms energy: -159.702210 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.571 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -546.548585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986583 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.041 local terms energy: -154.817599 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -548.265598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.265598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541913 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.002 local terms energy: -154.738393 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -531.385520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.385520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399656 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.123 local terms energy: -154.832152 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -470.963023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.963023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.794010 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -132.993 Base-Backbone interact. energy: -1.061 local terms energy: -130.424640 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -446.296948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.296948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.297861 (E_RNA) where: Base-Base interactions energy: -325.532 where: short stacking energy: -125.487 Base-Backbone interact. energy: 0.275 local terms energy: -122.040367 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -34.014 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -425.395010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.395010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.757023 (E_RNA) where: Base-Base interactions energy: -311.347 where: short stacking energy: -114.788 Base-Backbone interact. energy: 0.807 local terms energy: -119.217501 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -575.372092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490252 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -166.005763 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.309 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -569.693543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.693543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926319 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.003 local terms energy: -171.083640 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -542.045332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377556 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.239 local terms energy: -146.982764 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.996 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.457936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689310 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.033 local terms energy: -160.601491 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -550.233102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663067 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.000 local terms energy: -159.032839 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -536.980437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006197 (E_RNA) where: Base-Base interactions energy: -390.293 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.623 local terms energy: -147.090103 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -531.805399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.178152 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.128 local terms energy: -144.058952 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -481.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.849989 (E_RNA) where: Base-Base interactions energy: -350.246 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.454 local terms energy: -131.150374 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -452.853069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.853069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.536645 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -127.361 Base-Backbone interact. energy: 0.763 local terms energy: -119.358191 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -455.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.413364 (E_RNA) where: Base-Base interactions energy: -329.294 where: short stacking energy: -114.238 Base-Backbone interact. energy: 1.019 local terms energy: -129.138209 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -577.384775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422854 (E_RNA) where: Base-Base interactions energy: -406.948 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.004 local terms energy: -170.915252 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -559.689918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.052524 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.012 local terms energy: -159.639615 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -558.032031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.032031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217129 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.006 local terms energy: -154.632710 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -536.343634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.343634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806723 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.058 local terms energy: -152.630861 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -546.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.128694 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.112 local terms energy: -146.145141 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -529.075463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.075463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340064 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.040 local terms energy: -154.045797 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -42.557 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: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -526.985039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330765 (E_RNA) where: Base-Base interactions energy: -388.535 where: short stacking energy: -149.904 Base-Backbone interact. energy: 0.016 local terms energy: -138.811616 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -43.097 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: 286 Temperature: 1.250000 Total energy: -466.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.802143 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.718 local terms energy: -122.141116 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -450.772519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.772519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.322176 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -120.421 Base-Backbone interact. energy: 0.048 local terms energy: -121.061090 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -452.575333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.575333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.499036 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.163 local terms energy: -133.255675 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -566.525714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584162 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.027 local terms energy: -160.736055 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -559.289264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456616 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.013 local terms energy: -164.545855 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -564.234797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.293591 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.290 local terms energy: -165.122177 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.779 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -549.176240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.886398 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.043 local terms energy: -156.688416 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -538.130370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277976 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.046 local terms energy: -139.158209 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -43.454 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -534.727058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.727058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482509 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.001 local terms energy: -143.269859 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -46.257 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -536.774313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.774313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905022 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.005 local terms energy: -143.990827 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -475.007129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.007129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668701 (E_RNA) where: Base-Base interactions energy: -348.066 where: short stacking energy: -131.688 Base-Backbone interact. energy: 1.699 local terms energy: -129.301767 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -39.294 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -459.555119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436563 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -129.660 Base-Backbone interact. energy: 0.250 local terms energy: -121.736158 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -462.717697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.535119 (E_RNA) where: Base-Base interactions energy: -338.366 where: short stacking energy: -128.887 Base-Backbone interact. energy: 1.147 local terms energy: -134.316153 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -575.025596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184913 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.003 local terms energy: -165.802448 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -51.254 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -563.566518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.965364 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.041 local terms energy: -164.386718 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -561.279093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667459 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -156.388 Base-Backbone interact. energy: -1.180 local terms energy: -156.645187 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.025 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -560.677234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999923 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.240 local terms energy: -159.369686 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -537.449289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.449289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760039 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.064 local terms energy: -140.413498 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -534.313921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771242 (E_RNA) where: Base-Base interactions energy: -379.009 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.007 local terms energy: -155.755253 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.018 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -522.954296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.954296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.236039 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.115 local terms energy: -147.991329 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.120 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -482.891064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.891064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.793852 (E_RNA) where: Base-Base interactions energy: -354.279 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.126 local terms energy: -129.388569 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -35.897 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -466.490046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.490046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.282547 (E_RNA) where: Base-Base interactions energy: -344.920 where: short stacking energy: -132.731 Base-Backbone interact. energy: 0.096 local terms energy: -125.458405 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -429.061240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.061240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.399084 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -115.344 Base-Backbone interact. energy: 1.819 local terms energy: -94.752877 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -28.254 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -579.015553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.274686 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.006 local terms energy: -171.788878 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -577.757787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996755 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.000 local terms energy: -167.184488 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -565.282043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457151 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.374 local terms energy: -162.031205 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.734 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -553.746836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114876 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -160.728 Base-Backbone interact. energy: 2.114 local terms energy: -158.391075 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -50.528 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -553.016327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432593 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.077 local terms energy: -147.669665 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.359 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -529.810291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.810291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987171 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.000 local terms energy: -143.762623 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -515.133261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512125 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.019 local terms energy: -140.996778 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -470.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.769884 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -121.598 Base-Backbone interact. energy: 2.596 local terms energy: -145.188789 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -429.461796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.461796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.494449 (E_RNA) where: Base-Base interactions energy: -314.299 where: short stacking energy: -109.944 Base-Backbone interact. energy: 1.891 local terms energy: -121.859894 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -430.634822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.634822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.573468 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -116.639 Base-Backbone interact. energy: 0.933 local terms energy: -108.450670 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -30.702 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -573.458738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586399 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.005 local terms energy: -163.488265 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -562.076856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347684 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -152.737049 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -557.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895816 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.007 local terms energy: -155.375497 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -563.390431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934429 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -152.093690 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.780 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -542.515164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666404 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.093 local terms energy: -145.486021 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.527 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -534.635992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.635992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.073397 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.125 local terms energy: -152.051372 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.271 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: 290 Temperature: 1.200000 Total energy: -515.551862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.551862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208355 (E_RNA) where: Base-Base interactions energy: -370.945 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.030 local terms energy: -145.233594 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -462.926832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.750210 (E_RNA) where: Base-Base interactions energy: -339.665 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.504 local terms energy: -129.581218 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -455.961817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.961817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.893406 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -120.414 Base-Backbone interact. energy: 0.035 local terms energy: -122.720427 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -35.190 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -415.144136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.144136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.461780 (E_RNA) where: Base-Base interactions energy: -289.146 where: short stacking energy: -110.032 Base-Backbone interact. energy: -1.859 local terms energy: -128.457164 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -580.471252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.471252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915602 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.003 local terms energy: -164.933852 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -567.172069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298520 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.121 local terms energy: -155.582635 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -559.335429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578255 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.577 local terms energy: -158.387950 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -549.952766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353750 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.890 local terms energy: -154.275747 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -547.179527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571457 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.560 local terms energy: -153.021820 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -531.726317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822741 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.002 local terms energy: -148.863840 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.722 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -522.455790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.455790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062498 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.016 local terms energy: -140.506086 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -473.642697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.642697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.011566 (E_RNA) where: Base-Base interactions energy: -342.700 where: short stacking energy: -128.931 Base-Backbone interact. energy: 0.045 local terms energy: -133.357043 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -453.268339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.559895 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.805 local terms energy: -130.003526 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -415.775527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.775527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.897081 (E_RNA) where: Base-Base interactions energy: -316.474 where: short stacking energy: -110.816 Base-Backbone interact. energy: 1.712 local terms energy: -107.134314 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -569.655902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745812 (E_RNA) where: Base-Base interactions energy: -409.358 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.214 local terms energy: -160.173583 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -48.158 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -566.302738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846414 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.002 local terms energy: -164.291659 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -564.112953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211245 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.006 local terms energy: -158.712792 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -554.771465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241693 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.000 local terms energy: -154.185062 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.244 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -541.819081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618021 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.005 local terms energy: -153.077047 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -528.200500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622460 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.008 local terms energy: -150.140884 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -527.912384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.912384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353454 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.004 local terms energy: -140.495058 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -467.155610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.155610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433633 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -120.305 Base-Backbone interact. energy: -1.157 local terms energy: -138.849989 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -450.599998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.599998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.588107 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -121.881 Base-Backbone interact. energy: 0.616 local terms energy: -121.767167 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -413.167276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.167276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.003943 (E_RNA) where: Base-Base interactions energy: -296.560 where: short stacking energy: -105.309 Base-Backbone interact. energy: -1.478 local terms energy: -122.966144 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -566.926326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238930 (E_RNA) where: Base-Base interactions energy: -410.853 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.772 local terms energy: -159.612298 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.998 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -561.985322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200189 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.615466 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -565.714940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748867 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -162.598079 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.821 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: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -552.101835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485108 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.077 local terms energy: -150.692835 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -45.765 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: 293 Temperature: 1.100000 Total energy: -524.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.830172 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.001 local terms energy: -140.819124 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -42.858 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -534.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022063 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.003 local terms energy: -149.129550 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.846 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -525.245604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.245604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.489815 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.013 local terms energy: -143.514133 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -44.416 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -459.520780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.149651 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -131.374 Base-Backbone interact. energy: 1.255 local terms energy: -123.345761 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -469.273823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.273823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993880 (E_RNA) where: Base-Base interactions energy: -346.556 where: short stacking energy: -129.744 Base-Backbone interact. energy: 0.236 local terms energy: -124.673841 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -449.505557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.505557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768135 (E_RNA) where: Base-Base interactions energy: -327.567 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.316 local terms energy: -122.885050 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -570.555931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732773 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.005 local terms energy: -162.313776 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -569.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737050 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.017 local terms energy: -161.063212 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.061 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -568.458151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.458151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528117 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.018 local terms energy: -160.266523 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -547.696923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.696923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107929 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.580 local terms energy: -150.195324 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -539.904839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.904839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.467003 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.001 local terms energy: -150.135185 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -44.717 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -540.695171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.161433 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.307 local terms energy: -154.592079 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.953 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: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -533.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610101 (E_RNA) where: Base-Base interactions energy: -374.352 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.257597 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -457.867369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815416 (E_RNA) where: Base-Base interactions energy: -328.554 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.417 local terms energy: -130.843764 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -455.807316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.807316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.066096 (E_RNA) where: Base-Base interactions energy: -336.996 where: short stacking energy: -119.425 Base-Backbone interact. energy: 4.057 local terms energy: -123.127036 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -30.811 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -448.325507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.342836 (E_RNA) where: Base-Base interactions energy: -323.207 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.953 local terms energy: -125.182279 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -33.014 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -580.711249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904881 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.002 local terms energy: -167.751859 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -572.809639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244405 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -164.152371 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -561.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624931 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.009 local terms energy: -162.331070 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -46.712 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -550.885698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105486 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.002 local terms energy: -160.249737 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.377 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -543.277253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828279 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.001 local terms energy: -150.729884 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -543.259857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.259857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.519489 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.042 local terms energy: -145.679304 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -522.569648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764759 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.003 local terms energy: -144.515259 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -470.012664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.901621 (E_RNA) where: Base-Base interactions energy: -329.873 where: short stacking energy: -117.863 Base-Backbone interact. energy: 1.107 local terms energy: -142.135671 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -457.225776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.225776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.655883 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.921 local terms energy: -133.430397 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -446.020172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.020172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.135618 (E_RNA) where: Base-Base interactions energy: -315.725 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.072 local terms energy: -132.806761 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -572.256657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.256657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469810 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.290 local terms energy: -161.704731 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -50.716 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -559.181176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321705 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.007 local terms energy: -161.409846 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -553.278534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.368084 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.002 local terms energy: -145.728545 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.428 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -548.970406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.333548 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.290 local terms energy: -166.668252 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.692 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -549.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195816 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.006 local terms energy: -161.408829 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -532.988011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332946 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.003 local terms energy: -152.029423 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -480.683250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.683250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346772 (E_RNA) where: Base-Base interactions energy: -343.873 where: short stacking energy: -125.069 Base-Backbone interact. energy: -0.406 local terms energy: -137.068422 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -507.288331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590785 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.085 local terms energy: -145.959695 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -446.264236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.264236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194026 (E_RNA) where: Base-Base interactions energy: -332.351 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.589 local terms energy: -117.254439 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -421.080773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.080773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.745721 (E_RNA) where: Base-Base interactions energy: -307.581 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.518 local terms energy: -116.646087 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -580.190540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389448 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -166.845 Base-Backbone interact. energy: 0.369 local terms energy: -162.174158 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.593 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -575.801679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.801679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110539 (E_RNA) where: Base-Base interactions energy: -408.836 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.583 local terms energy: -166.691753 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -564.445170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475059 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.006 local terms energy: -161.908445 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.632 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -563.304868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.304868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553319 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -158.978 Base-Backbone interact. energy: -1.025 local terms energy: -159.622679 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -52.516 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -546.865271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021956 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.000 local terms energy: -150.882807 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -541.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490826 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.010 local terms energy: -145.920686 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -483.962547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820829 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.313 local terms energy: -137.472898 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -451.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.110759 (E_RNA) where: Base-Base interactions energy: -331.434 where: short stacking energy: -121.244 Base-Backbone interact. energy: 1.886 local terms energy: -125.563157 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -490.914229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.914229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.169535 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.193 local terms energy: -136.474910 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -448.296411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.296411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423781 (E_RNA) where: Base-Base interactions energy: -332.786 where: short stacking energy: -121.690 Base-Backbone interact. energy: 3.054 local terms energy: -120.691978 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -580.212786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246308 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.408104 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.403 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -566.940837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.177087 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.195 local terms energy: -159.365385 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.218 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -562.378712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615921 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.126 local terms energy: -163.306405 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.933 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -556.269052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514773 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.013 local terms energy: -151.088413 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -540.642749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132008 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.002 local terms energy: -147.453529 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -536.931115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265744 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.018 local terms energy: -141.805088 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -451.634890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.634890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508255 (E_RNA) where: Base-Base interactions energy: -321.276 where: short stacking energy: -117.830 Base-Backbone interact. energy: 0.219 local terms energy: -135.450864 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -478.619109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.619109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940579 (E_RNA) where: Base-Base interactions energy: -346.648 where: short stacking energy: -127.850 Base-Backbone interact. energy: -0.823 local terms energy: -131.470218 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -32.856 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -495.575683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.575683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.043360 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.181 local terms energy: -134.376996 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -445.914935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.893911 (E_RNA) where: Base-Base interactions energy: -328.665 where: short stacking energy: -122.110 Base-Backbone interact. energy: 3.282 local terms energy: -126.511065 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -577.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624833 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.348 local terms energy: -164.929107 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.469 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -567.633439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006901 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.000 local terms energy: -157.377960 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -552.679520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.679520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971560 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.451054 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -556.700464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.700464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406059 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.004 local terms energy: -162.163726 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -542.138533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364458 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.124 local terms energy: -163.976561 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -529.948857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.948857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.290036 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.240 local terms energy: -148.726986 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.332 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -469.125559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.435892 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -124.092 Base-Backbone interact. energy: -1.303 local terms energy: -128.515544 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -506.383428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.260087 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.118 local terms energy: -136.304586 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -45.465 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -449.559148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471865 (E_RNA) where: Base-Base interactions energy: -328.651 where: short stacking energy: -120.941 Base-Backbone interact. energy: -1.195 local terms energy: -123.641656 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 3.913 (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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -446.697989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.864276 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -121.305 Base-Backbone interact. energy: 0.665 local terms energy: -119.789726 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -572.000196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492711 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -156.276674 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -567.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422073 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.002 local terms energy: -158.943458 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -563.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080215 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.012 local terms energy: -159.912400 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -545.553464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.553464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210907 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.119 local terms energy: -157.858960 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -549.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388340 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.236111 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -535.028706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.028706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300177 (E_RNA) where: Base-Base interactions energy: -380.132 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.181 local terms energy: -154.987394 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -45.510 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -517.786530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.786530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.374414 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.046 local terms energy: -134.182363 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.941 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -459.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.031015 (E_RNA) where: Base-Base interactions energy: -345.494 where: short stacking energy: -119.287 Base-Backbone interact. energy: 0.406 local terms energy: -116.943304 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 2.200 (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: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -451.314900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914076 (E_RNA) where: Base-Base interactions energy: -340.489 where: short stacking energy: -132.933 Base-Backbone interact. energy: 3.498 local terms energy: -116.923159 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -447.004863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.004863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.719585 (E_RNA) where: Base-Base interactions energy: -324.530 where: short stacking energy: -113.630 Base-Backbone interact. energy: 0.792 local terms energy: -125.635006 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -571.059556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411240 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.295 local terms energy: -162.558805 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -569.838967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994036 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.282 local terms energy: -163.878354 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.647 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -560.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546007 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.009 local terms energy: -164.177278 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -48.890 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -537.548709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.756764 (E_RNA) where: Base-Base interactions energy: -385.589 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.332 local terms energy: -151.835184 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -548.106316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.529927 (E_RNA) where: Base-Base interactions energy: -391.222 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.476 local terms energy: -156.831634 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -523.997938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182293 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.016 local terms energy: -139.097915 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -44.449 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -526.313952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382846 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.044 local terms energy: -151.022123 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -48.662 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: 301 Temperature: 1.250000 Total energy: -465.887097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.887097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.716802 (E_RNA) where: Base-Base interactions energy: -346.464 where: short stacking energy: -127.027 Base-Backbone interact. energy: 0.146 local terms energy: -123.399012 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -33.428 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -467.266952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.266952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.993408 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.626 local terms energy: -121.550356 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -32.108 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -444.286746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.286746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.670014 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.465 local terms energy: -116.310904 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -567.908367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356038 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.003 local terms energy: -154.155814 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -567.411879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536062 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.860558 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -544.081428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.169688 (E_RNA) where: Base-Base interactions energy: -386.813 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.076 local terms energy: -157.281265 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -46.302 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -550.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740517 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.233 local terms energy: -165.031509 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.908 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -529.188175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434554 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.036 local terms energy: -150.355446 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -548.597467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.758377 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.050 local terms energy: -150.589505 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -47.230 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: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -524.645657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.911824 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.577 local terms energy: -143.489447 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -463.079131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.079131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.051044 (E_RNA) where: Base-Base interactions energy: -338.060 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.383 local terms energy: -126.607910 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 1.972 (S_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: 302 Temperature: 1.300000 Total energy: -451.124958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684888 (E_RNA) where: Base-Base interactions energy: -350.734 where: short stacking energy: -120.230 Base-Backbone interact. energy: 5.814 local terms energy: -106.764445 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -31.686 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -443.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.332039 (E_RNA) where: Base-Base interactions energy: -330.832 where: short stacking energy: -115.433 Base-Backbone interact. energy: 1.677 local terms energy: -115.177050 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -33.197 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -569.032300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171327 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.022 local terms energy: -164.106756 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -564.333934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.333934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.507055 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.005 local terms energy: -160.920270 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -566.238030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575979 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.240 local terms energy: -163.257301 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -525.287343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.471173 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.123 local terms energy: -132.689483 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -41.874 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -550.257959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580686 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.194 local terms energy: -162.313165 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.783 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -543.271591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525944 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.014 local terms energy: -155.462974 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -537.733036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.287472 (E_RNA) where: Base-Base interactions energy: -390.928 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.008 local terms energy: -147.377345 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -472.722614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.006835 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -132.652 Base-Backbone interact. energy: 0.759 local terms energy: -125.362744 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -436.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.501649 (E_RNA) where: Base-Base interactions energy: -331.156 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.032 local terms energy: -106.314004 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -434.295230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.295230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.442423 (E_RNA) where: Base-Base interactions energy: -327.565 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.303 local terms energy: -108.575032 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -567.160978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409951 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.069564 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -47.096 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -565.226108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.226108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278614 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.007 local terms energy: -153.813026 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -552.805532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188295 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.000 local terms energy: -156.966932 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -539.505862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725449 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.265 local terms energy: -150.959477 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.433 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: 304 Temperature: 1.100000 Total energy: -541.663161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084154 (E_RNA) where: Base-Base interactions energy: -384.375 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.043 local terms energy: -157.666075 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -542.836551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.836551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501292 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.130 local terms energy: -152.818117 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -527.139859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.139859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.574434 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.124 local terms energy: -143.114889 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -459.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.523202 (E_RNA) where: Base-Base interactions energy: -330.198 where: short stacking energy: -116.217 Base-Backbone interact. energy: 1.166 local terms energy: -131.491170 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -462.526478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.526478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087953 (E_RNA) where: Base-Base interactions energy: -340.542 where: short stacking energy: -124.373 Base-Backbone interact. energy: 1.319 local terms energy: -123.865029 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.001 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -457.236565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.236565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.473069 (E_RNA) where: Base-Base interactions energy: -340.616 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.864 local terms energy: -117.992639 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -580.486235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971035 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.004 local terms energy: -168.467752 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.806 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -559.685494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823447 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.803179 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -560.663170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808951 (E_RNA) where: Base-Base interactions energy: -402.862 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.144 local terms energy: -157.802414 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.405 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: 305 Temperature: 1.050000 Total energy: -547.647682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847010 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.004 local terms energy: -149.012632 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -536.894806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.101490 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.013 local terms energy: -148.261496 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -541.561382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717564 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.000 local terms energy: -161.095818 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.773 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -535.522547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751597 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.003 local terms energy: -143.133286 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -455.017631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.017631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858972 (E_RNA) where: Base-Base interactions energy: -340.648 where: short stacking energy: -124.510 Base-Backbone interact. energy: 5.891 local terms energy: -126.102049 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -465.856895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.856895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580143 (E_RNA) where: Base-Base interactions energy: -332.525 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.336 local terms energy: -134.719930 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -422.211609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.211609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.358347 (E_RNA) where: Base-Base interactions energy: -305.643 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.060 local terms energy: -122.655967 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -573.264850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333136 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.007 local terms energy: -160.939187 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -567.136078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311644 (E_RNA) where: Base-Base interactions energy: -404.385 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.032 local terms energy: -162.894611 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -568.678626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018881 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.288 local terms energy: -163.656608 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -548.250123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335833 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.157 local terms energy: -152.433628 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -551.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.857852 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.138 local terms energy: -159.489225 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -531.732215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.732215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967852 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.045 local terms energy: -146.664321 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -525.312599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734134 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -146.918 Base-Backbone interact. energy: 0.209 local terms energy: -152.268834 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.068 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -455.577902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.577902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.889130 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.998 local terms energy: -123.857962 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -36.058 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -460.638300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.638300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.453078 (E_RNA) where: Base-Base interactions energy: -339.082 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.850 local terms energy: -121.521196 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -455.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.450818 (E_RNA) where: Base-Base interactions energy: -332.574 where: short stacking energy: -125.808 Base-Backbone interact. energy: 5.212 local terms energy: -130.089192 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -570.966052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054755 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.280380 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.485 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -564.942065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167506 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -156.158841 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -567.402881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.402881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620852 (E_RNA) where: Base-Base interactions energy: -407.005 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.006 local terms energy: -160.609162 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -542.588532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.588532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780005 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.001 local terms energy: -148.485362 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -539.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272111 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -157.170 Base-Backbone interact. energy: 1.081 local terms energy: -143.496840 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -531.638726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019385 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.002 local terms energy: -146.021279 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -517.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.943642 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -141.695 Base-Backbone interact. energy: 6.794 local terms energy: -146.123640 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.269 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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -458.335079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.335079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.067628 (E_RNA) where: Base-Base interactions energy: -344.974 where: short stacking energy: -129.361 Base-Backbone interact. energy: -2.331 local terms energy: -115.762820 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -465.186574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.082243 (E_RNA) where: Base-Base interactions energy: -348.283 where: short stacking energy: -130.136 Base-Backbone interact. energy: 1.128 local terms energy: -118.927392 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -456.179401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.179401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.669964 (E_RNA) where: Base-Base interactions energy: -323.033 where: short stacking energy: -118.764 Base-Backbone interact. energy: -0.702 local terms energy: -138.935158 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -573.037148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282338 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.122 local terms energy: -158.516295 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -47.941 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -560.566586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.190024 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.008 local terms energy: -160.838086 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -50.292 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -552.986071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163871 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.004 local terms energy: -154.206321 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.045 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -554.618022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261481 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.057 local terms energy: -148.548996 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.989 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -543.558937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012444 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.001 local terms energy: -156.664454 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -525.144587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.144587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388610 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.006 local terms energy: -145.257724 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -44.761 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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -538.513072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.513072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.774470 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.029 local terms energy: -146.224260 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -464.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.373546 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -133.488 Base-Backbone interact. energy: 1.415 local terms energy: -130.577861 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -39.403 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -450.886587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.213441 (E_RNA) where: Base-Base interactions energy: -329.103 where: short stacking energy: -116.939 Base-Backbone interact. energy: 0.391 local terms energy: -126.500941 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -437.782965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.782965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.023837 (E_RNA) where: Base-Base interactions energy: -321.314 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.522 local terms energy: -118.187307 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -574.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861282 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.127 local terms energy: -158.392474 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -560.912824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.912824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035248 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -157.302 Base-Backbone interact. energy: 0.106 local terms energy: -163.120184 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -564.901911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387508 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.002 local terms energy: -152.045222 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.116 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: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -555.144932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.144932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741235 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.007 local terms energy: -161.721741 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -546.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.973246 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.010 local terms energy: -150.527033 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -44.616 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: 309 Temperature: 1.150000 Total energy: -534.037921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237261 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.214 local terms energy: -148.156119 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -522.707022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972285 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -147.915 Base-Backbone interact. energy: 0.944 local terms energy: -150.973988 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -477.329387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.329387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232768 (E_RNA) where: Base-Base interactions energy: -338.678 where: short stacking energy: -120.024 Base-Backbone interact. energy: -1.145 local terms energy: -140.410166 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -473.067389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.067389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.038540 (E_RNA) where: Base-Base interactions energy: -353.709 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.113 local terms energy: -121.217335 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -460.486921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.486921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.221339 (E_RNA) where: Base-Base interactions energy: -332.786 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.019 local terms energy: -128.416845 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -580.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.869437 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.013 local terms energy: -169.094705 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -571.027986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215000 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.403 local terms energy: -157.398186 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -560.565447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916133 (E_RNA) where: Base-Base interactions energy: -395.506 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.001 local terms energy: -165.409085 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -556.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097415 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.004 local terms energy: -155.596718 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -544.965657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.965657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126291 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.024 local terms energy: -147.880390 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -539.014650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421664 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -159.342 Base-Backbone interact. energy: 0.133 local terms energy: -149.982016 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -521.477486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.477486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.032486 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.503 local terms energy: -145.176614 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -47.238 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -472.918933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.918933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366135 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -126.694 Base-Backbone interact. energy: -1.268 local terms energy: -127.357575 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.193 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -471.979070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.979070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.086121 (E_RNA) where: Base-Base interactions energy: -352.367 where: short stacking energy: -128.757 Base-Backbone interact. energy: 1.998 local terms energy: -122.717783 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -447.098867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.098867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.114733 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -118.233 Base-Backbone interact. energy: 2.480 local terms energy: -116.873970 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -572.109896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492898 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.045 local terms energy: -160.529219 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -46.697 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -565.667141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.667141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044141 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.211 local terms energy: -162.051403 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -553.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609712 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.003 local terms energy: -159.249573 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -548.138061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.532338 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.004 local terms energy: -156.635707 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -550.072068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350234 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.174 local terms energy: -149.823102 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -517.917195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.917195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377820 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.084 local terms energy: -139.061407 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -527.411632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.411632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496682 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -150.132 Base-Backbone interact. energy: 0.966 local terms energy: -144.154749 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -471.296791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.296791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.846258 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -132.849 Base-Backbone interact. energy: 1.261 local terms energy: -133.973584 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.549 (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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -472.392992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.392992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.838930 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -120.211 Base-Backbone interact. energy: 2.720 local terms energy: -130.801489 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -462.885832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.885832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.329951 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -132.394 Base-Backbone interact. energy: 0.095 local terms energy: -126.324123 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -577.053954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.273029 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.001 local terms energy: -170.872097 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -573.939930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132045 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.006 local terms energy: -164.530486 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -547.240089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379819 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.055 local terms energy: -153.559907 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -47.387 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -551.644637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988469 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.577 local terms energy: -154.555111 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -567.658549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990512 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.581578 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -520.075701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.605720 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.005 local terms energy: -145.792542 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -524.731463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.210981 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.099 local terms energy: -148.359465 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -476.689111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391567 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.021 local terms energy: -130.128266 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 2.702 (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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -454.822574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.822574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.514933 (E_RNA) where: Base-Base interactions energy: -334.143 where: short stacking energy: -119.131 Base-Backbone interact. energy: 0.872 local terms energy: -123.244369 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -439.845687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.845687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.380669 (E_RNA) where: Base-Base interactions energy: -320.988 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.895 local terms energy: -121.497434 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -582.408061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.626101 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.014 local terms energy: -173.073284 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -554.691058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.691058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040965 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.326 local terms energy: -161.582998 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -547.111204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233215 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.004 local terms energy: -149.986251 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -552.919162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291689 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.037 local terms energy: -155.564520 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -537.511628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.810916 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.302 local terms energy: -134.796770 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -535.027314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.905914 (E_RNA) where: Base-Base interactions energy: -389.623 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -146.281871 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -522.558174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.558174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.192452 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.130 local terms energy: -150.558079 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -475.560917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.560917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671382 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -135.284 Base-Backbone interact. energy: 0.436 local terms energy: -122.946029 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.110 (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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -453.121435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.121435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.711572 (E_RNA) where: Base-Base interactions energy: -331.859 where: short stacking energy: -118.830 Base-Backbone interact. energy: -1.563 local terms energy: -125.289120 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 5.590 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -411.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.812769 (E_RNA) where: Base-Base interactions energy: -284.269 where: short stacking energy: -105.234 Base-Backbone interact. energy: 1.720 local terms energy: -132.264346 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -571.799106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913608 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.124 local terms energy: -165.734104 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -563.791115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003145 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -160.836 Base-Backbone interact. energy: 1.016 local terms energy: -163.298382 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -550.400178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.400178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611735 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.086 local terms energy: -159.015407 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -47.336 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -550.723433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028936 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -152.788868 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.326 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: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -545.755275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.755275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892044 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.037 local terms energy: -145.878314 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -517.804924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.129276 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.028 local terms energy: -144.352423 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -43.165 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -473.661748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.661748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.149490 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.601 local terms energy: -136.114680 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -509.862731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.862731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231003 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.252 local terms energy: -151.516290 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -433.769852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.296978 (E_RNA) where: Base-Base interactions energy: -312.946 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.233 local terms energy: -123.117452 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -451.011502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.092051 (E_RNA) where: Base-Base interactions energy: -325.429 where: short stacking energy: -118.410 Base-Backbone interact. energy: 1.549 local terms energy: -131.211765 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. 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: -576.350057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689643 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.531 local terms energy: -163.291114 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -574.065087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313609 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.000 local terms energy: -165.850751 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -563.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015619 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.002 local terms energy: -162.589107 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -550.050002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.190435 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.004 local terms energy: -155.116544 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -549.563763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719460 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.016 local terms energy: -154.601744 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -48.995 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -483.101022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.101022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.417378 (E_RNA) where: Base-Base interactions energy: -349.317 where: short stacking energy: -131.279 Base-Backbone interact. energy: -1.069 local terms energy: -136.196099 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -508.287603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.287603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459116 (E_RNA) where: Base-Base interactions energy: -372.773 where: short stacking energy: -139.861 Base-Backbone interact. energy: 0.392 local terms energy: -136.078012 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -481.033694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454917 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.042 local terms energy: -132.351724 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.421 (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: 315 Temperature: 1.300000 Total energy: -443.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.203088 (E_RNA) where: Base-Base interactions energy: -322.971 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.142 local terms energy: -122.090484 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -445.128069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.128069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.864773 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -114.088 Base-Backbone interact. energy: 5.956 local terms energy: -116.942064 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -570.408882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.408882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472395 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.000 local terms energy: -155.407594 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.040394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.040394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203286 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.973176 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -557.923246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194922 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.123 local terms energy: -163.808957 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.902 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -551.502272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680959 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.131 local terms energy: -154.479202 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -545.023531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533765 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.003 local terms energy: -150.849619 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -484.794053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.794053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.020315 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -131.211 Base-Backbone interact. energy: -1.094 local terms energy: -138.612730 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -502.034497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.034497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080189 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.084 local terms energy: -128.087347 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -522.534048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172792 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.009 local terms energy: -142.497458 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -458.851064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.851064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.037869 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.112 local terms energy: -111.594818 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -442.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.047653 (E_RNA) where: Base-Base interactions energy: -319.213 where: short stacking energy: -118.842 Base-Backbone interact. energy: 0.373 local terms energy: -125.208029 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -590.088590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292463 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.019 local terms energy: -170.330067 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -569.758186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830265 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.326 local terms energy: -161.976741 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -559.176527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269971 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.490776 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -553.341103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621468 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.167 local terms energy: -156.336204 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.867 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -543.202608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453542 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.304 local terms energy: -149.892815 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -518.603999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.603999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.211805 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -144.563 Base-Backbone interact. energy: 0.717 local terms energy: -149.206733 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -45.158 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -471.622205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.622205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.309918 (E_RNA) where: Base-Base interactions energy: -349.444 where: short stacking energy: -138.156 Base-Backbone interact. energy: 0.188 local terms energy: -127.054444 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -496.909164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.909164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558615 (E_RNA) where: Base-Base interactions energy: -368.895 where: short stacking energy: -145.650 Base-Backbone interact. energy: 0.510 local terms energy: -129.173700 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -439.807410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.807410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.609741 (E_RNA) where: Base-Base interactions energy: -332.901 where: short stacking energy: -125.393 Base-Backbone interact. energy: 3.521 local terms energy: -116.229846 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -432.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.503005 (E_RNA) where: Base-Base interactions energy: -310.629 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.714 local terms energy: -122.160651 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -570.151958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500842 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.011 local terms energy: -161.356266 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -580.299248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444843 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.122 local terms energy: -168.429824 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.967 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -560.276402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535802 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.295 local terms energy: -165.812065 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -563.645703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.704505 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.000 local terms energy: -159.525861 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -532.727112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.779948 (E_RNA) where: Base-Base interactions energy: -376.744 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.082 local terms energy: -155.953965 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -545.044145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.222767 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.003 local terms energy: -151.737382 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -536.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132829 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.412 local terms energy: -147.562398 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.472 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -459.409902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.385103 (E_RNA) where: Base-Base interactions energy: -333.379 where: short stacking energy: -127.111 Base-Backbone interact. energy: -1.505 local terms energy: -129.501616 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -462.206876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.206876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092229 (E_RNA) where: Base-Base interactions energy: -345.375 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.038 local terms energy: -120.678792 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -430.592274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.931598 (E_RNA) where: Base-Base interactions energy: -309.643 where: short stacking energy: -113.892 Base-Backbone interact. energy: 2.140 local terms energy: -129.428729 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 6.339 (S_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: 319 Temperature: 0.900000 Total energy: -579.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888973 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.046 local terms energy: -170.746546 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -563.052644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067348 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.016 local terms energy: -165.120921 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.408 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -567.308514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.396994 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.002 local terms energy: -157.857046 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.472 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -551.942075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.450392 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.162 local terms energy: -160.571087 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -526.390023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.390023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.766815 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.020 local terms energy: -147.345534 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -43.995 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -530.167328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580397 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.136 local terms energy: -146.917295 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -529.695701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.147945 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.004 local terms energy: -145.265039 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -458.886603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.886603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.139434 (E_RNA) where: Base-Base interactions energy: -335.883 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.551 local terms energy: -124.705199 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -456.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.354110 (E_RNA) where: Base-Base interactions energy: -329.829 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.492 local terms energy: -127.032705 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -438.326858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.326858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125825 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -108.026 Base-Backbone interact. energy: 2.854 local terms energy: -118.847181 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -571.482327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716158 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.713 local terms energy: -158.390332 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -563.296516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860370 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.073 local terms energy: -154.578114 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -562.781605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.157445 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.000 local terms energy: -154.748341 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -548.436784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106182 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.000 local terms energy: -153.922340 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -520.740584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029241 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.159 local terms energy: -143.043576 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.289 (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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -528.438965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112990 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.018 local terms energy: -147.016750 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -473.792927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.792927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239957 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -127.985 Base-Backbone interact. energy: 3.363 local terms energy: -133.331407 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -518.192817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.192817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749104 (E_RNA) where: Base-Base interactions energy: -376.654 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.579 local terms energy: -141.516385 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -484.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170119 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -132.396 Base-Backbone interact. energy: 6.677 local terms energy: -131.516571 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -451.632054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.632054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498443 (E_RNA) where: Base-Base interactions energy: -331.002 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.312 local terms energy: -123.076818 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -568.099745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268315 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.157 local terms energy: -161.905626 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -567.151964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.151964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576992 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.246 local terms energy: -160.285215 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -560.119650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443400 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.005 local terms energy: -153.751639 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -556.103485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320999 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.005 local terms energy: -156.660411 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -534.655053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.655053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042540 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.010 local terms energy: -136.050168 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -495.846803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.370215 (E_RNA) where: Base-Base interactions energy: -352.295 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.213 local terms energy: -143.862307 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -38.253 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: 321 Temperature: 1.200000 Total energy: -517.344676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087599 (E_RNA) where: Base-Base interactions energy: -376.383 where: short stacking energy: -144.369 Base-Backbone interact. energy: 1.980 local terms energy: -143.684437 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -522.044172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446244 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.005 local terms energy: -129.779580 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -465.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.128173 (E_RNA) where: Base-Base interactions energy: -333.962 where: short stacking energy: -129.193 Base-Backbone interact. energy: 0.018 local terms energy: -132.184184 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -429.846646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.096735 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -113.486 Base-Backbone interact. energy: -0.831 local terms energy: -132.700204 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. 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: -578.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861778 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.004 local terms energy: -165.073450 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.417 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: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -573.350709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200723 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.171 local terms energy: -170.226477 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -569.852863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919541 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.000 local terms energy: -155.046612 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -549.299577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.299577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518365 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -148.108 Base-Backbone interact. energy: 1.567 local terms energy: -161.623835 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -42.456 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -493.105599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238948 (E_RNA) where: Base-Base interactions energy: -364.525 where: short stacking energy: -130.592 Base-Backbone interact. energy: 1.569 local terms energy: -130.282769 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -35.377 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -537.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.146312 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.007 local terms energy: -141.771025 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -525.666072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.666072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.102851 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -149.158 Base-Backbone interact. energy: 1.318 local terms energy: -151.765378 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -50.185 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: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -512.940819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357516 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.150 local terms energy: -149.949858 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -43.498 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -442.038787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.038787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.444972 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -122.506 Base-Backbone interact. energy: 2.356 local terms energy: -127.681461 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -451.791413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.791413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.282643 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -124.014 Base-Backbone interact. energy: 1.315 local terms energy: -119.862889 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -580.462695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949925 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.160 local terms energy: -163.923075 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -563.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869960 (E_RNA) where: Base-Base interactions energy: -394.509 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.000 local terms energy: -169.360422 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.708 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -560.691061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.691061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913556 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.008 local terms energy: -166.479752 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -511.206336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.206336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.418981 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -144.821 Base-Backbone interact. energy: 1.724 local terms energy: -133.725490 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -547.708842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.708842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973422 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.003 local terms energy: -152.899197 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -518.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668496 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.085 local terms energy: -144.084122 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -522.906847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.216497 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.027 local terms energy: -143.138470 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -523.800306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.800306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.153086 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.089 local terms energy: -148.451449 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -47.699 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: 323 Temperature: 1.300000 Total energy: -436.176451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.176451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.004808 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.338 local terms energy: -115.969916 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -449.389363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.389363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.053814 (E_RNA) where: Base-Base interactions energy: -328.844 where: short stacking energy: -125.182 Base-Backbone interact. energy: -1.099 local terms energy: -127.590127 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -569.016556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387512 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.044 local terms energy: -161.892453 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -570.471159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646745 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.001 local terms energy: -161.021307 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -564.197220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746626 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.015 local terms energy: -164.261887 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -500.795175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866722 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -133.244 Base-Backbone interact. energy: 1.722 local terms energy: -141.136465 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -535.350290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.350290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619641 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.281 local terms energy: -140.818849 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -47.829 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -539.698336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.847948 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -149.024 Base-Backbone interact. energy: 0.650 local terms energy: -157.192257 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.792 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -514.454169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280256 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.014 local terms energy: -128.544861 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.729 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -533.732785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.732785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.247745 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.016 local terms energy: -147.390326 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -49.466 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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -476.072324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.072324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.134613 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.171 local terms energy: -136.644095 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -459.816850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.816850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.504867 (E_RNA) where: Base-Base interactions energy: -335.205 where: short stacking energy: -123.758 Base-Backbone interact. energy: 0.262 local terms energy: -126.561428 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -574.015962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.393473 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.619 local terms energy: -166.856024 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -567.449446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.449446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551805 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.213 local terms energy: -161.070537 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -44.658 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -559.876756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056828 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.105 local terms energy: -158.519822 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -555.481006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.481006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034471 (E_RNA) where: Base-Base interactions energy: -393.624 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.007 local terms energy: -162.403664 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -504.737611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.380000 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -133.978 Base-Backbone interact. energy: 0.392 local terms energy: -138.399057 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -539.065865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117460 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.183 local terms energy: -154.027135 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.662 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -508.587203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339008 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.390 local terms energy: -136.458474 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -532.908495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.908495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209475 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.002 local terms energy: -149.831556 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.301 (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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -520.848364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145805 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -144.179 Base-Backbone interact. energy: 0.680 local terms energy: -150.016346 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -43.617 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -448.947169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.171551 (E_RNA) where: Base-Base interactions energy: -322.649 where: short stacking energy: -118.555 Base-Backbone interact. energy: 1.012 local terms energy: -128.534219 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -572.842551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955597 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -167.386 Base-Backbone interact. energy: 0.612 local terms energy: -156.407563 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -563.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.567561 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.002 local terms energy: -161.185309 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -558.110329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619853 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.003 local terms energy: -156.554042 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -557.431021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594360 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.257 local terms energy: -155.890920 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -547.793521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.793521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122127 (E_RNA) where: Base-Base interactions energy: -401.458 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.003 local terms energy: -146.660476 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -45.102 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -488.734016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.734016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595268 (E_RNA) where: Base-Base interactions energy: -358.574 where: short stacking energy: -142.196 Base-Backbone interact. energy: 1.187 local terms energy: -136.208668 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -510.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.265001 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.028 local terms energy: -132.133370 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -500.093026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.445098 (E_RNA) where: Base-Base interactions energy: -370.107 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.075 local terms energy: -130.262804 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -446.999192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.999192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.256105 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -130.303 Base-Backbone interact. energy: 0.327 local terms energy: -111.305339 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -511.358090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545391 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.349 local terms energy: -127.523806 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -577.078164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357060 (E_RNA) where: Base-Base interactions energy: -412.912 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.009 local terms energy: -164.436152 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.730 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -564.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711984 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.007 local terms energy: -160.446762 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -561.522658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.522658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627068 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.970358 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -548.715833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.715833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939812 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.022 local terms energy: -149.035169 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -540.729911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.218435 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.002 local terms energy: -150.658597 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.489 (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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -519.980418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.980418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.745969 (E_RNA) where: Base-Base interactions energy: -377.213 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.373 local terms energy: -147.656144 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -465.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.253050 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.745 local terms energy: -147.220843 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 5.737 (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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -516.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.042185 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.050 local terms energy: -136.420010 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -456.084802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.828455 (E_RNA) where: Base-Base interactions energy: -337.511 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.292 local terms energy: -121.025409 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -508.616902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.616902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162727 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.006 local terms energy: -150.963049 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -583.056989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349710 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.044 local terms energy: -173.113246 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -566.129926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344161 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.004 local terms energy: -156.804463 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -560.615430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.941475 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.137 local terms energy: -153.871470 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -45.530 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -558.159382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516699 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.020 local terms energy: -153.472660 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.484 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -553.556048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641938 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.005 local terms energy: -154.043408 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.795 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -535.049845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.049845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288217 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.097 local terms energy: -141.203667 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -529.412575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.412575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007489 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.221 local terms energy: -147.119101 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -460.064865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.064865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.038653 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -127.198 Base-Backbone interact. energy: 0.775 local terms energy: -127.043198 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -515.307422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.307422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671149 (E_RNA) where: Base-Base interactions energy: -364.768 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.128 local terms energy: -150.775633 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -467.453497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.285322 (E_RNA) where: Base-Base interactions energy: -348.472 where: short stacking energy: -129.332 Base-Backbone interact. energy: -0.714 local terms energy: -120.098556 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -581.611483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714382 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.003 local terms energy: -164.395893 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -560.020089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067561 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.053 local terms energy: -157.089062 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -556.129261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.735972 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.004 local terms energy: -161.266920 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.978 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -555.963974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663275 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.616 local terms energy: -157.717863 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -545.141714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274429 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.324 local terms energy: -155.241731 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.455 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -517.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688447 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.519 local terms energy: -137.559518 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -43.430 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -529.816784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853136 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -143.874 Base-Backbone interact. energy: 0.918 local terms energy: -147.293096 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -524.481943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.481943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799426 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.124 local terms energy: -136.084347 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -464.841478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.841478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.831154 (E_RNA) where: Base-Base interactions energy: -334.750 where: short stacking energy: -127.891 Base-Backbone interact. energy: 3.139 local terms energy: -135.219995 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.990 (S_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: 329 Temperature: 1.350000 Total energy: -463.611276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.611276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121665 (E_RNA) where: Base-Base interactions energy: -333.261 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.827 local terms energy: -130.033430 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -32.513 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -561.060935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263219 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -159.022726 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -560.633374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025733 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.002 local terms energy: -158.994268 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -563.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856299 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.003 local terms energy: -162.971269 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -553.080700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524210 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.241 local terms energy: -160.953060 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.128 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -554.257421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416445 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.009 local terms energy: -149.590132 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -47.300 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -528.783175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.998540 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.417 local terms energy: -145.875059 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -510.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171409 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.014 local terms energy: -139.466853 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -506.500488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.500488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113345 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -136.957 Base-Backbone interact. energy: -0.001 local terms energy: -141.010227 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -461.182869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.182869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.863999 (E_RNA) where: Base-Base interactions energy: -323.280 where: short stacking energy: -116.538 Base-Backbone interact. energy: -1.146 local terms energy: -138.438382 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -33.720 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -441.871220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.871220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.573406 (E_RNA) where: Base-Base interactions energy: -311.569 where: short stacking energy: -119.276 Base-Backbone interact. energy: 1.271 local terms energy: -133.275369 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -568.637310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861256 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.291 local terms energy: -160.032461 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -566.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814192 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.008 local terms energy: -160.613980 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -557.263520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480849 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.244 local terms energy: -157.224677 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.377 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -552.351177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580318 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.220 local terms energy: -156.544874 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -543.840776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.840776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.986492 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.160 local terms energy: -150.336774 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -543.586209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.586209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.921452 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -154.727 Base-Backbone interact. energy: 0.257 local terms energy: -153.623605 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -526.282069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699165 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.280 local terms energy: -151.212437 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -512.736017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.123493 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.003 local terms energy: -139.415546 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -460.193094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.735204 (E_RNA) where: Base-Base interactions energy: -332.163 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.601 local terms energy: -128.970577 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -435.297169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.297169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.055913 (E_RNA) where: Base-Base interactions energy: -329.295 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.323 local terms energy: -106.438275 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -580.317666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345538 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.002 local terms energy: -170.853699 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -45.695 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -564.412110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674056 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.279 local terms energy: -161.120710 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -567.120739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308778 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.004 local terms energy: -159.726503 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -547.142298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416652 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.006 local terms energy: -149.451471 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -47.840 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -543.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.521511 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.123 local terms energy: -157.011848 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.983 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -534.780044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.780044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.225622 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.013 local terms energy: -145.631858 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -538.100689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439968 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.003 local terms energy: -145.695361 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -527.500665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942855 (E_RNA) where: Base-Base interactions energy: -380.833 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.002 local terms energy: -147.107979 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -44.122 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -460.419580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.419580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.647566 (E_RNA) where: Base-Base interactions energy: -328.207 where: short stacking energy: -121.299 Base-Backbone interact. energy: 3.784 local terms energy: -138.224781 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -32.522 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -422.240639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.240639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.780703 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.201 local terms energy: -119.554000 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -569.966911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045229 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.003 local terms energy: -166.195519 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -558.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025027 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.041 local terms energy: -160.179327 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.679 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -551.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802238 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.061 local terms energy: -161.110452 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.232 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -562.291428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763399 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.122 local terms energy: -158.043429 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.001 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -546.631603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.745195 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.042 local terms energy: -147.360470 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -528.261838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587461 (E_RNA) where: Base-Base interactions energy: -385.588 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.001 local terms energy: -145.126110 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -527.343336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263919 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.001 local terms energy: -139.199962 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -496.319544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.319544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.915563 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.027 local terms energy: -127.804136 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -461.772471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.225267 (E_RNA) where: Base-Base interactions energy: -347.243 where: short stacking energy: -130.572 Base-Backbone interact. energy: -1.148 local terms energy: -117.414398 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -442.721629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.721629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.194841 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -116.548 Base-Backbone interact. energy: 1.134 local terms energy: -119.069858 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.325 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -569.973710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057462 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.304 local terms energy: -167.092196 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -46.690 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -568.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189254 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -160.017117 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -555.062816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249077 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.009 local terms energy: -153.266004 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -46.545 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -559.316789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575130 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.128 local terms energy: -166.434411 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -46.604 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -547.913402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409885 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -153.153 Base-Backbone interact. energy: 0.117 local terms energy: -158.649433 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -540.992968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.992968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246664 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.001 local terms energy: -159.281032 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -523.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516471 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.144 local terms energy: -146.728571 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -525.355439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.355439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654457 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.004 local terms energy: -147.430976 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -44.935 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -471.722293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.962613 (E_RNA) where: Base-Base interactions energy: -342.092 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.519 local terms energy: -130.351674 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -34.763 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -443.615988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.615988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.045169 (E_RNA) where: Base-Base interactions energy: -335.580 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.613 local terms energy: -107.851857 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.248 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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -573.344707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649373 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -166.210 Base-Backbone interact. energy: -1.281 local terms energy: -164.234529 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -568.520085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.765331 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.198 local terms energy: -157.898087 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.139 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -563.115948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770422 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.407 local terms energy: -163.488631 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -570.266786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558470 (E_RNA) where: Base-Base interactions energy: -406.645 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.003 local terms energy: -164.141111 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -541.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485800 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.013 local terms energy: -144.390253 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -522.584146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.584146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750543 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.113 local terms energy: -137.784763 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -537.693629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.899424 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.242 local terms energy: -146.682520 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -522.049076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.049076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541542 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.019 local terms energy: -139.747021 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -45.954 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -457.147786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.147786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.918248 (E_RNA) where: Base-Base interactions energy: -337.600 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.223 local terms energy: -121.095312 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -434.396440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.396440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990800 (E_RNA) where: Base-Base interactions energy: -320.091 where: short stacking energy: -120.298 Base-Backbone interact. energy: 2.389 local terms energy: -118.289212 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -563.207539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.207539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.500574 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.095 local terms energy: -159.721781 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -570.839345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293109 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.002 local terms energy: -165.673052 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -52.117 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -557.280300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751769 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.002 local terms energy: -158.163824 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -550.362237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.795636 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.001 local terms energy: -157.806734 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -524.264436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.264436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.449757 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.221 local terms energy: -144.816258 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -44.023 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: 336 Temperature: 1.150000 Total energy: -535.063732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.063732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.455892 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.126 local terms energy: -148.784002 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -45.925 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -526.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483435 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.012 local terms energy: -146.142098 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -535.307264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.307264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.728776 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.008 local terms energy: -152.265472 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.025 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -461.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573894 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -123.787 Base-Backbone interact. energy: 0.666 local terms energy: -127.633712 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -35.966 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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -437.431264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.473297 (E_RNA) where: Base-Base interactions energy: -317.482 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.261 local terms energy: -122.730383 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -569.760587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982030 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.518043 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -577.761466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063628 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.724 local terms energy: -164.589671 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -557.053887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352504 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.169 local terms energy: -160.270211 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -537.802080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961151 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.002 local terms energy: -153.481493 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -45.739 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -532.815960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610577 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.724 local terms energy: -147.225609 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.687 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -538.429826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.429826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026523 (E_RNA) where: Base-Base interactions energy: -384.598 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.043 local terms energy: -155.808366 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -515.500228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.500228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795643 (E_RNA) where: Base-Base interactions energy: -373.710 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.004 local terms energy: -142.082086 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -47.190 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: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -512.438313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.438313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.107290 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -151.255 Base-Backbone interact. energy: 0.220 local terms energy: -137.871011 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -464.736711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.736711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294517 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -123.418 Base-Backbone interact. energy: 0.958 local terms energy: -132.431184 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.201 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -438.305594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.740051 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.365 local terms energy: -124.031602 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 3.434 (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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -584.325925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719116 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.000 local terms energy: -170.189543 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.886 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -561.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037228 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.000 local terms energy: -162.700350 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -553.237208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.411969 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -154.981049 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.576 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: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -543.543278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671648 (E_RNA) where: Base-Base interactions energy: -390.201 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.726 local terms energy: -152.973555 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -539.898259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282145 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.087 local terms energy: -150.361487 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -44.956 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -528.507551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.507551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.813136 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.008 local terms energy: -146.867376 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -520.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.443412 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -148.609 Base-Backbone interact. energy: 0.265 local terms energy: -137.900320 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -529.285118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956787 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.001 local terms energy: -146.404931 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -455.612104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.275302 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -127.378 Base-Backbone interact. energy: 0.218 local terms energy: -127.083817 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 9.663 (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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -408.730296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.730296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.123027 (E_RNA) where: Base-Base interactions energy: -300.789 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.471 local terms energy: -113.863731 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -581.524646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674904 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.005 local terms energy: -168.236721 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.728 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -571.899339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071759 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.023 local terms energy: -166.195797 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -550.800384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.091176 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.128 local terms energy: -160.650941 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -559.014997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384785 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.171 local terms energy: -150.444203 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.696589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.004155 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.002 local terms energy: -154.159505 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -524.630875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.630875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929670 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.009 local terms energy: -140.730851 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -516.745752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.612382 (E_RNA) where: Base-Base interactions energy: -378.173 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.181 local terms energy: -141.210660 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -523.522968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.581035 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.012 local terms energy: -149.588377 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -43.439 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -472.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.928714 (E_RNA) where: Base-Base interactions energy: -339.721 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.140 local terms energy: -136.376442 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -442.967093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.967093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.615943 (E_RNA) where: Base-Base interactions energy: -331.299 where: short stacking energy: -116.279 Base-Backbone interact. energy: 3.612 local terms energy: -116.928449 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -571.953726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095217 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.212 local terms energy: -159.465660 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -563.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404272 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.005 local terms energy: -160.277884 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -553.548838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864270 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.299 local terms energy: -147.406793 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -554.036795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554279 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.085 local terms energy: -149.226927 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -544.806252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017027 (E_RNA) where: Base-Base interactions energy: -397.797 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.023 local terms energy: -147.197311 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -47.979 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -521.684068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354173 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.045 local terms energy: -146.041440 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -515.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.418103 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.020 local terms energy: -138.770682 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -509.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017967 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.006 local terms energy: -136.296345 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -455.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.687542 (E_RNA) where: Base-Base interactions energy: -333.087 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.721 local terms energy: -122.752779 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -444.532831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.769255 (E_RNA) where: Base-Base interactions energy: -337.290 where: short stacking energy: -128.028 Base-Backbone interact. energy: 3.297 local terms energy: -112.776691 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -575.731693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069488 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.004 local terms energy: -163.075525 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -564.634048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830211 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.090 local terms energy: -161.539708 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -552.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764224 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.075 local terms energy: -157.478266 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -562.543999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231313 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -156.325 Base-Backbone interact. energy: 0.029 local terms energy: -163.052982 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -550.280295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698678 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.005 local terms energy: -153.636809 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -522.506215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142326 (E_RNA) where: Base-Base interactions energy: -385.578 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.024 local terms energy: -137.540354 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.234 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -512.677263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.677263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992963 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.003 local terms energy: -143.584990 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -519.675555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637945 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.632 local terms energy: -140.300793 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -488.735239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.735239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705235 (E_RNA) where: Base-Base interactions energy: -349.515 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.224 local terms energy: -141.032722 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -428.691051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.691051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.906155 (E_RNA) where: Base-Base interactions energy: -315.739 where: short stacking energy: -120.295 Base-Backbone interact. energy: 1.663 local terms energy: -116.830623 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -579.588409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661867 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.043 local terms energy: -168.098561 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.730 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -561.137619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.137619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310735 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.124 local terms energy: -159.113794 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -562.417681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501446 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.002 local terms energy: -156.222088 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.141 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: 342 Temperature: 1.050000 Total energy: -556.792257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000629 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.297 local terms energy: -156.038432 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -528.402829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.520115 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.003 local terms energy: -140.597179 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.845 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -542.506683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.122323 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.032 local terms energy: -155.792406 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.967 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -532.488126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776543 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.002 local terms energy: -149.986837 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -508.608684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631707 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.005 local terms energy: -136.096495 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -462.648201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.648201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.865471 (E_RNA) where: Base-Base interactions energy: -346.044 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.109 local terms energy: -118.711845 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -438.759701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.759701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.853596 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -121.162 Base-Backbone interact. energy: 0.952 local terms energy: -109.291292 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -586.135132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490760 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.437 local terms energy: -168.296047 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -564.552025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.808446 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.085 local terms energy: -152.763807 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -558.339284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.534398 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.003 local terms energy: -154.536388 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -535.106898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.106898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508992 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.014 local terms energy: -148.182840 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -525.318109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.318109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.732610 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.066 local terms energy: -150.819964 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -46.019 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -538.541464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615495 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.003 local terms energy: -155.656107 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.738 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -532.729405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.729405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.918746 (E_RNA) where: Base-Base interactions energy: -381.815 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.007 local terms energy: -151.096375 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -508.909575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281040 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.019 local terms energy: -135.559602 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -45.675 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -448.928062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.928062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.104575 (E_RNA) where: Base-Base interactions energy: -332.938 where: short stacking energy: -115.350 Base-Backbone interact. energy: 0.103 local terms energy: -118.270198 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -437.641333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.641333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.653280 (E_RNA) where: Base-Base interactions energy: -322.758 where: short stacking energy: -120.841 Base-Backbone interact. energy: 0.812 local terms energy: -118.707255 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -575.043335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179796 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.558 local terms energy: -166.164703 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -560.993372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109214 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.171 local terms energy: -160.019848 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.957 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -555.026460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.310695 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.004 local terms energy: -148.648133 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -543.910183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146396 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.574 local terms energy: -152.671030 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.954 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -541.528140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627606 (E_RNA) where: Base-Base interactions energy: -397.660 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.014 local terms energy: -143.953497 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -533.907601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213537 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.069 local terms energy: -148.321119 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -529.417018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.951724 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.008 local terms energy: -157.011793 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -506.034922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.034922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383374 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.030 local terms energy: -131.463769 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -47.289 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: 344 Temperature: 1.300000 Total energy: -475.667315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609700 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.659 local terms energy: -131.417434 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -439.296416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.296416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.468037 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.850 local terms energy: -116.536518 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -573.400450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630207 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.006 local terms energy: -165.086479 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -557.575586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.575586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.635207 (E_RNA) where: Base-Base interactions energy: -396.557 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.026 local terms energy: -161.051985 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -564.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631505 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.575 local terms energy: -161.420960 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -548.256264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688988 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.001 local terms energy: -145.130239 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -552.658985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.658985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118400 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.011 local terms energy: -152.711936 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -532.295657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.295657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618966 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.646 local terms energy: -149.011944 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -517.826382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.153423 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.358 local terms energy: -145.098903 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -462.484197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.484197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.617293 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -122.947 Base-Backbone interact. energy: -1.033 local terms energy: -135.224727 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -511.478879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.478879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.767437 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.242 local terms energy: -135.926343 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -427.880197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.880197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.041983 (E_RNA) where: Base-Base interactions energy: -319.962 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.621 local terms energy: -114.458690 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -580.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672076 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.003 local terms energy: -163.206814 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -578.968648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169275 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.041 local terms energy: -161.117087 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -51.020 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -559.957077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993771 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.242 local terms energy: -160.707625 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.225 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -548.913159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.913159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106661 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.063 local terms energy: -146.511888 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.286 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: 346 Temperature: 1.100000 Total energy: -539.257112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637803 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.414 local terms energy: -154.107904 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -537.385485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800769 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.168 local terms energy: -149.034233 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -528.304741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587981 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -148.584 Base-Backbone interact. energy: 2.976 local terms energy: -153.388376 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.586 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: 346 Temperature: 1.250000 Total energy: -475.726853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.726853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.861958 (E_RNA) where: Base-Base interactions energy: -333.645 where: short stacking energy: -125.939 Base-Backbone interact. energy: 1.507 local terms energy: -144.723116 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -508.627804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212407 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.001 local terms energy: -132.774391 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -46.857 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -456.542426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.238669 (E_RNA) where: Base-Base interactions energy: -342.666 where: short stacking energy: -131.458 Base-Backbone interact. energy: 5.658 local terms energy: -120.230180 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -31.133 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: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -578.553864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.765932 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.612 local terms energy: -160.725700 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.734 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -562.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.182329 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.280 local terms energy: -157.536621 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.548 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -557.444315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764723 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.065 local terms energy: -159.800427 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -544.616403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.616403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130088 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -144.793772 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -528.132664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.181230 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.108 local terms energy: -141.587457 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -528.592803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741579 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.145 local terms energy: -143.832727 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -527.458155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.458155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219683 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.001 local terms energy: -140.522934 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.050 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -518.238780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689741 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.001 local terms energy: -148.912210 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -469.112610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.112610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840948 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -129.725 Base-Backbone interact. energy: 1.886 local terms energy: -133.111441 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -36.753 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -447.227477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.202811 (E_RNA) where: Base-Base interactions energy: -334.499 where: short stacking energy: -125.711 Base-Backbone interact. energy: 1.226 local terms energy: -115.930090 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 1.975 (S_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: 348 Temperature: 0.900000 Total energy: -581.277417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541438 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.051 local terms energy: -161.950500 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -564.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409664 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.418 local terms energy: -160.888973 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -550.621805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.621805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927648 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.001 local terms energy: -152.573504 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -551.891982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237967 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -150.031418 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -541.216116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.490256 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.004 local terms energy: -144.141348 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -48.362 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -531.908309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.908309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332009 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.205673 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -525.461222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.461222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767846 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.618 local terms energy: -142.474724 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -525.098447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605620 (E_RNA) where: Base-Base interactions energy: -385.066 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.001 local terms energy: -140.538049 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -45.951 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -445.232533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.232533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.734332 (E_RNA) where: Base-Base interactions energy: -321.358 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.233 local terms energy: -126.142656 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -454.826722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.826722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.591179 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.572 local terms energy: -121.413815 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 3.764 (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: 349 Temperature: 0.900000 Total energy: -574.909953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258850 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.241 local terms energy: -173.922423 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -569.391798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.391798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637509 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.624 local terms energy: -155.271639 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -542.467890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.635213 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.033 local terms energy: -145.015328 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -537.478811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.478811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983331 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.004 local terms energy: -140.752448 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -46.903 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -533.039216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.039216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307836 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.003 local terms energy: -150.944015 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -529.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.032148 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -161.327 Base-Backbone interact. energy: 0.211 local terms energy: -143.641709 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -521.326011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066852 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -145.310 Base-Backbone interact. energy: -0.023 local terms energy: -147.443450 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.394 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: 349 Temperature: 1.250000 Total energy: -521.094259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238860 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.618 local terms energy: -137.119522 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.105 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -415.461589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.461589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.779222 (E_RNA) where: Base-Base interactions energy: -290.760 where: short stacking energy: -100.074 Base-Backbone interact. energy: 2.367 local terms energy: -128.682212 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -433.055916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.055916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463566 (E_RNA) where: Base-Base interactions energy: -322.269 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.607 local terms energy: -110.587227 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -28.632 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -573.291182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360450 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.043 local terms energy: -165.083982 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.069 (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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -568.660982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680708 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.018 local terms energy: -160.020425 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -543.284761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482202 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.616 local terms energy: -157.603678 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -45.833 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -551.256568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.256568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514562 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.285 local terms energy: -157.257075 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.258 (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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -537.064472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.108930 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.009 local terms energy: -159.087752 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -523.620793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.929726 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.217 local terms energy: -145.938863 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.309 (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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -540.101984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.537020 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.291 local terms energy: -162.227985 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.268 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -514.357387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.652940 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.642 local terms energy: -144.003499 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.613 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -448.004250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617160 (E_RNA) where: Base-Base interactions energy: -319.474 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.393 local terms energy: -129.749383 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -446.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.359557 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -119.533 Base-Backbone interact. energy: 0.880 local terms energy: -115.724429 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -571.224880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310092 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.030 local terms energy: -164.426045 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -556.397241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521855 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -159.246 Base-Backbone interact. energy: 0.576 local terms energy: -155.505696 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -565.535989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.535989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561091 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -152.347420 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -546.835481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474367 (E_RNA) where: Base-Base interactions energy: -388.124 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.138 local terms energy: -159.212291 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.887 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -544.099107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492448 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.185 local terms energy: -161.212001 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -535.974625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.410396 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.227 local terms energy: -147.306396 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -529.576203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972729 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.002 local terms energy: -144.527605 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -513.293066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.293066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531523 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -142.802 Base-Backbone interact. energy: 5.883 local terms energy: -137.682287 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -447.128020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.128020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.835006 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.372 local terms energy: -126.942131 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -469.074942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608095 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -140.982 Base-Backbone interact. energy: 0.214 local terms energy: -110.452351 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -38.490 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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -565.054126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232032 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.041 local terms energy: -158.254916 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -563.624844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810367 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.239310 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -555.350039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881264 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.001 local terms energy: -164.825076 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -561.706047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220979 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.554358 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -535.439490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879437 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.351 local terms energy: -156.389789 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.440 (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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -533.676396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.676396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831379 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.019 local terms energy: -145.917324 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -48.659 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -535.055296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339584 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -154.941 Base-Backbone interact. energy: 1.492 local terms energy: -147.123880 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -45.856 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -522.036075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158272 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -144.845 Base-Backbone interact. energy: -0.049 local terms energy: -139.465336 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -48.833 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -454.270591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.270591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355400 (E_RNA) where: Base-Base interactions energy: -337.193 where: short stacking energy: -128.306 Base-Backbone interact. energy: 0.723 local terms energy: -119.885652 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -431.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384987 (E_RNA) where: Base-Base interactions energy: -323.603 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.229 local terms energy: -111.553044 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -569.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244798 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.009 local terms energy: -155.488554 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -575.414367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502812 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.004 local terms energy: -165.658138 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -556.115912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305767 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.058 local terms energy: -154.516608 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -47.903 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -552.011376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.255529 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.003 local terms energy: -156.252920 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -535.334585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760512 (E_RNA) where: Base-Base interactions energy: -382.566 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.001 local terms energy: -153.194032 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -46.230 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -533.078901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479588 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.523047 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -45.475 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -520.871597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.871597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.696637 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.004 local terms energy: -136.951821 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -514.812849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225759 (E_RNA) where: Base-Base interactions energy: -374.572 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.001 local terms energy: -140.652500 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -452.968812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.968812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.265559 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -112.937 Base-Backbone interact. energy: 0.177 local terms energy: -135.750472 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.659 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -428.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.975965 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -123.623 Base-Backbone interact. energy: 1.519 local terms energy: -108.680015 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -574.276550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435677 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.043 local terms energy: -167.434696 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -564.395328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.491190 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.065 local terms energy: -153.972923 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.096 (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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -551.625063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.625063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.234955 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.001 local terms energy: -158.888554 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.214 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -544.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389611 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.245 local terms energy: -150.090383 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -541.282536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693241 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.010 local terms energy: -151.151617 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -534.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.498790 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.004 local terms energy: -147.370706 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -523.623238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.623238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059782 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.001 local terms energy: -145.434584 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -515.821162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.470969 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.183 local terms energy: -146.153508 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -46.340 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -441.755694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.755694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.623242 (E_RNA) where: Base-Base interactions energy: -326.770 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.967 local terms energy: -115.207338 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.868 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -428.258500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.258500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.831234 (E_RNA) where: Base-Base interactions energy: -316.038 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.399 local terms energy: -114.394070 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -571.965953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124185 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.002 local terms energy: -161.003062 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.682 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -564.704335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.704335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060828 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -153.059097 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -565.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385099 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.003 local terms energy: -164.638791 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -549.968880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.968880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923705 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -148.419283 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -533.126440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.126440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.391905 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.011 local terms energy: -145.043248 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -534.900751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.900751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155868 (E_RNA) where: Base-Base interactions energy: -381.675 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.300 local terms energy: -153.755227 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -527.415532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130482 (E_RNA) where: Base-Base interactions energy: -380.872 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.636 local terms energy: -146.982479 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -533.928625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.928625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211787 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.020 local terms energy: -149.802259 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -461.926918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.926918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482062 (E_RNA) where: Base-Base interactions energy: -353.612 where: short stacking energy: -137.677 Base-Backbone interact. energy: 2.896 local terms energy: -111.766417 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -35.005 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -454.262855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.262855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.199524 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -120.664 Base-Backbone interact. energy: 5.425 local terms energy: -122.366924 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -566.623661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064614 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.000 local terms energy: -157.716166 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -571.216187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425842 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.264 local terms energy: -159.564007 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -554.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038803 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.167 local terms energy: -146.973969 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -557.911888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452975 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.001 local terms energy: -166.473345 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -544.939638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.195487 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.015 local terms energy: -150.928121 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -522.705207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119940 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.127 local terms energy: -132.690590 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -538.002428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404261 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.022 local terms energy: -145.965114 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -511.570888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523587 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.472 local terms energy: -143.202876 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -45.592 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -452.176726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260847 (E_RNA) where: Base-Base interactions energy: -343.235 where: short stacking energy: -120.848 Base-Backbone interact. energy: 1.641 local terms energy: -113.666702 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -467.435339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.435339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.801419 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.062 local terms energy: -142.630486 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -573.517398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713646 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.161 local terms energy: -157.929151 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -569.887253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482781 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.726455 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -556.615639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914243 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.083 local terms energy: -152.473142 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -550.362619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923886 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.175 local terms energy: -155.290125 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.591 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: 357 Temperature: 1.100000 Total energy: -532.623338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970713 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.089 local terms energy: -150.290158 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -531.507653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.507653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027997 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.003 local terms energy: -148.477193 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -535.364559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.214897 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.008 local terms energy: -158.936927 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -528.828677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435879 (E_RNA) where: Base-Base interactions energy: -386.773 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.002 local terms energy: -142.660984 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.689 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -443.781552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.781552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.717371 (E_RNA) where: Base-Base interactions energy: -326.877 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.692 local terms energy: -117.148135 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -441.760639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.760639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.271788 (E_RNA) where: Base-Base interactions energy: -318.961 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.404 local terms energy: -124.906989 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -567.290054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802970 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.000 local terms energy: -160.039886 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.260 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: 358 Temperature: 0.950000 Total energy: -560.317188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820208 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.001 local terms energy: -155.702596 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -554.453281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697884 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.024 local terms energy: -150.265196 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -561.661908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740168 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.218 local terms energy: -162.772320 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -544.826578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.826578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125145 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.938239 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -538.689807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.689807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745323 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.002 local terms energy: -143.824977 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -521.187631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.187631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559262 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.079 local terms energy: -145.784396 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -529.001424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.640835 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.004 local terms energy: -139.389777 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -439.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.002976 (E_RNA) where: Base-Base interactions energy: -327.977 where: short stacking energy: -117.381 Base-Backbone interact. energy: 2.870 local terms energy: -116.896592 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -445.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.083741 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -109.889 Base-Backbone interact. energy: 0.423 local terms energy: -125.169028 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -580.526013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.882025 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.000 local terms energy: -165.269242 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -568.359856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516926 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.000 local terms energy: -157.287655 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.711 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: 359 Temperature: 1.000000 Total energy: -558.388761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769060 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.024 local terms energy: -157.276669 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -550.630927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151341 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.908155 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -543.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437815 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.011 local terms energy: -159.740452 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.099 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: 359 Temperature: 1.150000 Total energy: -528.724549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.724549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005705 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.047 local terms energy: -138.660613 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -45.101 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -532.917091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.917091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253892 (E_RNA) where: Base-Base interactions energy: -382.606 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.046 local terms energy: -150.601267 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.975 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: 359 Temperature: 1.250000 Total energy: -531.043387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.043387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733610 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.212 local terms energy: -141.606907 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -459.961024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.961024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.339446 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -123.690 Base-Backbone interact. energy: 1.252 local terms energy: -124.807086 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -446.552488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115295 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -124.159 Base-Backbone interact. energy: 4.017 local terms energy: -123.185025 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -572.476936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252943 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.001 local terms energy: -166.423526 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.260 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -569.607915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734888 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.043 local terms energy: -160.242183 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -569.001363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533203 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.045 local terms energy: -163.855793 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -548.839462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169192 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.005 local terms energy: -165.256531 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.330 (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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -543.155665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.611082 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.003 local terms energy: -155.684567 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -527.872348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.348774 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.156 local terms energy: -148.116782 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.022 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -513.465145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460958 (E_RNA) where: Base-Base interactions energy: -369.985 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.151 local terms energy: -144.325734 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -524.154777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.154777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.578100 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.012 local terms energy: -139.873722 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -468.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.816277 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.976 local terms energy: -119.233481 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -35.288 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -472.174554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.174554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.981838 (E_RNA) where: Base-Base interactions energy: -356.782 where: short stacking energy: -138.579 Base-Backbone interact. energy: 0.412 local terms energy: -116.611751 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -32.619 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -568.119645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770554 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.456 local terms energy: -170.288270 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -562.063412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162338 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.021 local terms energy: -156.286106 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -558.446136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558311 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -150.581024 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -549.283083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877151 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.595 local terms energy: -147.689133 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -545.506699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.698089 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.009 local terms energy: -146.747972 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -528.688863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.688863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790674 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.392 local terms energy: -143.185586 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -523.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201288 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.010 local terms energy: -149.995407 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -45.919 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: 361 Temperature: 1.250000 Total energy: -528.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.311935 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.028 local terms energy: -155.374980 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -450.467458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.818466 (E_RNA) where: Base-Base interactions energy: -327.980 where: short stacking energy: -122.333 Base-Backbone interact. energy: 1.938 local terms energy: -127.776762 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 3.351 (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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -448.273017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.273017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306645 (E_RNA) where: Base-Base interactions energy: -320.849 where: short stacking energy: -122.651 Base-Backbone interact. energy: 1.864 local terms energy: -130.322096 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -569.915600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154204 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.171 local terms energy: -161.377362 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -571.178998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489674 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.006 local terms energy: -162.854160 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.500 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -554.073266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207380 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.163 local terms energy: -159.613933 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -548.245251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.954821 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.009 local terms energy: -152.628876 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -52.601 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -540.610250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946467 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.123 local terms energy: -152.434165 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -542.289474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.289474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.594836 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.051 local terms energy: -152.421568 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.816 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -538.619425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.619425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533087 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.001 local terms energy: -146.609630 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.007 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -521.418077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.014379 (E_RNA) where: Base-Base interactions energy: -374.397 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.019 local terms energy: -148.134586 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -460.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.485729 (E_RNA) where: Base-Base interactions energy: -345.406 where: short stacking energy: -129.025 Base-Backbone interact. energy: 1.858 local terms energy: -117.938222 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -448.644498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.523063 (E_RNA) where: Base-Base interactions energy: -330.938 where: short stacking energy: -125.363 Base-Backbone interact. energy: 0.682 local terms energy: -119.266579 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -577.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380103 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.003 local terms energy: -163.217350 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -578.717492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951243 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.280 local terms energy: -162.906374 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -562.385655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.634918 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.066 local terms energy: -156.890495 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -548.099434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.099434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553452 (E_RNA) where: Base-Base interactions energy: -394.573 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.211 local terms energy: -154.586340 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.454 (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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -535.891159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772389 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.008 local terms energy: -147.523925 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.358 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -538.040235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.322803 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.110 local terms energy: -154.352631 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -537.170898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362440 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.011 local terms energy: -153.946652 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -529.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014497 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.001 local terms energy: -139.132395 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.833 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -453.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.198980 (E_RNA) where: Base-Base interactions energy: -339.882 where: short stacking energy: -126.032 Base-Backbone interact. energy: -0.494 local terms energy: -113.823527 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -33.660 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: 363 Temperature: 1.350000 Total energy: -441.235136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.235136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.955423 (E_RNA) where: Base-Base interactions energy: -322.606 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.377 local terms energy: -121.972879 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -570.531934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942960 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.758 local terms energy: -167.759669 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -564.562240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.729092 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.000 local terms energy: -154.033102 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -46.464 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -567.227075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.726188 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.949534 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -553.851906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012587 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.134 local terms energy: -161.968576 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -544.030657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349567 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.592 local terms energy: -151.557852 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -43.085 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -532.694589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117392 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.312 local terms energy: -143.649149 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -528.514466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.695244 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.013 local terms energy: -151.237662 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -518.689439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.689439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429133 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.016 local terms energy: -150.846777 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -43.624 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -441.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.326594 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -120.760 Base-Backbone interact. energy: 2.894 local terms energy: -123.161896 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 2.721 (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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -438.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.133211 (E_RNA) where: Base-Base interactions energy: -323.645 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.302 local terms energy: -117.185582 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -574.641025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843586 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.126 local terms energy: -166.407484 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -569.826738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105938 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -162.239 Base-Backbone interact. energy: 0.175 local terms energy: -163.675560 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.279 (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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -566.810945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.885215 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.009 local terms energy: -158.960559 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -566.179763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566389 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.002 local terms energy: -155.297090 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.186418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.186418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453721 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.022 local terms energy: -153.692170 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -46.830 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -549.415485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.656101 (E_RNA) where: Base-Base interactions energy: -391.939 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.151 local terms energy: -157.566788 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -52.002 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: 365 Temperature: 1.200000 Total energy: -528.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832971 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.224 local terms energy: -144.931188 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -47.604 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -497.669866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.669866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.105526 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -141.855 Base-Backbone interact. energy: 4.433 local terms energy: -145.439556 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -46.228 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -444.900154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.459333 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -119.219 Base-Backbone interact. energy: 1.054 local terms energy: -122.524882 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 4.559 (S_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: 365 Temperature: 1.350000 Total energy: -447.626392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.626392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.487831 (E_RNA) where: Base-Base interactions energy: -331.179 where: short stacking energy: -118.264 Base-Backbone interact. energy: 1.755 local terms energy: -119.063946 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -570.412552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587536 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.294 local terms energy: -157.942549 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -565.530437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755185 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -159.374 Base-Backbone interact. energy: 0.512 local terms energy: -163.849728 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.225 (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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -565.970232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043293 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.000 local terms energy: -161.279586 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.407 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -548.095532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.413701 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.017 local terms energy: -155.058107 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -555.032628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165405 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.002 local terms energy: -157.860391 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.838 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -537.411325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502196 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.007 local terms energy: -146.754800 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -514.919140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653168 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.402 local terms energy: -148.627881 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -44.013 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -514.133763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.249553 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.383 local terms energy: -142.500433 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -43.806 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -468.519073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.519073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.954327 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -126.695 Base-Backbone interact. energy: -1.577 local terms energy: -123.342627 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.017 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -439.278019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.278019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.974242 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -118.569 Base-Backbone interact. energy: 0.415 local terms energy: -122.194221 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -579.776514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879966 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.011 local terms energy: -162.659669 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -571.722373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066555 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.045 local terms energy: -163.777045 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -567.827321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934579 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.042 local terms energy: -161.705550 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -549.660237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769569 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.002 local terms energy: -154.385313 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -539.183496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320171 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.037 local terms energy: -142.945997 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -532.194046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467428 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.040 local terms energy: -147.367631 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -526.472676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.157702 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.007 local terms energy: -150.640050 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -519.061718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.061718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.646607 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.007 local terms energy: -144.874827 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -44.715 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -473.327145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.327145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728073 (E_RNA) where: Base-Base interactions energy: -354.445 where: short stacking energy: -131.261 Base-Backbone interact. energy: 0.083 local terms energy: -119.365351 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -34.638 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -425.527654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.527654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.305420 (E_RNA) where: Base-Base interactions energy: -319.175 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.394 local terms energy: -110.736764 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -589.074011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552614 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.000 local terms energy: -176.357659 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -565.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525660 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.006 local terms energy: -147.415473 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.374 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -567.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160612 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -161.935 Base-Backbone interact. energy: 0.819 local terms energy: -162.747176 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -556.705904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056583 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.172 local terms energy: -156.155353 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -47.413 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -540.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.677910 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.001 local terms energy: -148.243056 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -542.755119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.755119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.918917 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.003040 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.591 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -531.194724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.978342 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.004 local terms energy: -139.653219 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -514.554664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388536 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.480 local terms energy: -147.147358 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -461.114238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.114238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.727439 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.146 local terms energy: -116.993737 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -30.618 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -416.046982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.046982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.896739 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -106.866 Base-Backbone interact. energy: -0.913 local terms energy: -106.262545 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 1.850 (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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -572.606923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178500 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.039 local terms energy: -165.495840 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.821 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -567.351841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020311 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.009 local terms energy: -177.163635 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.898 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: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -573.790536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.790536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186974 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.245 local terms energy: -164.347048 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -556.735958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943505 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.001 local terms energy: -155.149048 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -539.271851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.271851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411753 (E_RNA) where: Base-Base interactions energy: -392.869 where: short stacking energy: -154.560 Base-Backbone interact. energy: 0.549 local terms energy: -148.431824 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -528.869852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.869852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015321 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.003 local terms energy: -141.195941 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -533.259045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.259045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383550 (E_RNA) where: Base-Base interactions energy: -381.874 where: short stacking energy: -147.849 Base-Backbone interact. energy: 0.381 local terms energy: -151.890611 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -49.519 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -505.516190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.516190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450726 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.032 local terms energy: -141.966022 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -452.582788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.595078 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -125.929 Base-Backbone interact. energy: -0.604 local terms energy: -118.567560 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -407.212101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.212101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.973571 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -96.462 Base-Backbone interact. energy: 1.259 local terms energy: -122.494800 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -576.801630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889258 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.004 local terms energy: -164.827348 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -572.218367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872532 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -160.447948 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -553.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101643 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.024 local terms energy: -147.552558 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -550.973738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512766 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.001 local terms energy: -149.586716 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -549.816614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909885 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.004 local terms energy: -154.134780 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.560 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: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -531.782735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.197162 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.242 local terms energy: -153.743581 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.942 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -530.189349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.642909 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.028 local terms energy: -141.082829 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -516.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.228872 (E_RNA) where: Base-Base interactions energy: -382.294 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.052 local terms energy: -134.986888 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -427.529589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666015 (E_RNA) where: Base-Base interactions energy: -315.658 where: short stacking energy: -112.707 Base-Backbone interact. energy: 0.355 local terms energy: -116.362848 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -478.073821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.073821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650641 (E_RNA) where: Base-Base interactions energy: -353.225 where: short stacking energy: -132.325 Base-Backbone interact. energy: 4.525 local terms energy: -129.950758 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -36.221 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -576.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347349 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.006 local terms energy: -163.818922 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -50.192 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -571.928257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.928257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226302 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.000 local terms energy: -162.955014 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -557.011784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237624 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.002 local terms energy: -149.656546 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.459 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -540.726314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.726314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367239 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.001 local terms energy: -149.671987 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -549.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136378 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.002 local terms energy: -157.785846 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -532.743485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.743485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.427803 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.425 local terms energy: -148.444596 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -517.862197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632010 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.044 local terms energy: -134.906967 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -528.141379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.801040 (E_RNA) where: Base-Base interactions energy: -375.477 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.261 local terms energy: -153.397435 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -414.588238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.615467 (E_RNA) where: Base-Base interactions energy: -308.648 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.713 local terms energy: -109.253980 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -453.461531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.461531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.794888 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.290 local terms energy: -125.849108 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 5.333 (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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -566.117018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331513 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.062 local terms energy: -158.936197 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -570.658454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851664 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.246 local terms energy: -163.731701 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -570.936224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078007 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.000 local terms energy: -165.495935 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -553.496750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.728742 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.011 local terms energy: -150.862839 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.978 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -552.432905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776216 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.002 local terms energy: -160.017402 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -526.928029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.928029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038371 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.411 local terms energy: -137.886077 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -522.305576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.305576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.090308 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.189 local terms energy: -151.419303 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -517.569514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.569514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307106 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.070 local terms energy: -139.456799 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -453.359960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.359960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189886 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.108 local terms energy: -116.819146 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -406.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.644526 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -109.468 Base-Backbone interact. energy: 0.950 local terms energy: -111.424382 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -565.953495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.140892 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.123 local terms energy: -162.689237 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -567.585975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718840 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.125 local terms energy: -162.044574 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -563.063444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209667 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.022 local terms energy: -150.501743 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.052 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: 373 Temperature: 1.050000 Total energy: -547.577737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997454 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.033 local terms energy: -153.939454 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.556477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.170496 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.002 local terms energy: -151.066740 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -45.716 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: 373 Temperature: 1.150000 Total energy: -539.629483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.629483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.031412 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.013 local terms energy: -150.286176 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -523.898174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.898174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168105 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.034 local terms energy: -146.290615 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -528.745079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440420 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -150.350 Base-Backbone interact. energy: 0.194 local terms energy: -153.710925 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.695 (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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -468.961285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.961285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.400275 (E_RNA) where: Base-Base interactions energy: -345.990 where: short stacking energy: -128.881 Base-Backbone interact. energy: 0.754 local terms energy: -125.164081 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -405.980290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.980290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.175731 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -114.007 Base-Backbone interact. energy: 4.272 local terms energy: -104.913472 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -567.501383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780820 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.004 local terms energy: -167.654413 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -572.867456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006319 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.042 local terms energy: -164.635602 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -562.760354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.760354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897132 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.001 local terms energy: -157.044195 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -560.794768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186722 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.095 local terms energy: -161.420250 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -46.537 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: 374 Temperature: 1.100000 Total energy: -545.323879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557706 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.242 local terms energy: -159.361852 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -525.634908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060040 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.005 local terms energy: -148.488274 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -536.164896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889943 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.523 local terms energy: -158.313368 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -508.228773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440595 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.043 local terms energy: -136.590758 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -461.933844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.933844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.913068 (E_RNA) where: Base-Base interactions energy: -340.805 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.312 local terms energy: -122.795986 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -405.546921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.546921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184689 (E_RNA) where: Base-Base interactions energy: -304.253 where: short stacking energy: -111.326 Base-Backbone interact. energy: -0.650 local terms energy: -104.282559 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -564.933451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156236 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.259 local terms energy: -163.506868 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -572.755171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878346 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.007 local terms energy: -160.836477 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -561.105582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613389 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.026 local terms energy: -158.358545 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -546.590924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551217 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.004 local terms energy: -159.916744 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -553.366194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641260 (E_RNA) where: Base-Base interactions energy: -393.401 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.004 local terms energy: -160.297003 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -542.429907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957410 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.073 local terms energy: -148.788123 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -530.281135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.281135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586681 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.004 local terms energy: -142.035762 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -477.077487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.077487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.343998 (E_RNA) where: Base-Base interactions energy: -351.488 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.077 local terms energy: -125.778374 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -37.448 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -502.883161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.883161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138665 (E_RNA) where: Base-Base interactions energy: -366.865 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.416 local terms energy: -140.060057 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -407.626296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.626296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.131918 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -105.459 Base-Backbone interact. energy: 0.069 local terms energy: -117.837633 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -579.619526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789330 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.004 local terms energy: -163.395954 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -565.730286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912545 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.379263 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.716 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -556.186508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356296 (E_RNA) where: Base-Base interactions energy: -395.013 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.008 local terms energy: -161.335579 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -543.594217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.594217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.727542 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.024 local terms energy: -153.707328 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.653 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -546.393591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.393591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535899 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.001 local terms energy: -153.299340 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -548.416324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473955 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.001 local terms energy: -157.612448 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.144 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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -530.951120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709450 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.587 local terms energy: -153.398620 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -46.515 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -482.331823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.331823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.961967 (E_RNA) where: Base-Base interactions energy: -352.550 where: short stacking energy: -138.170 Base-Backbone interact. energy: 3.387 local terms energy: -133.798752 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.714 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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -444.770722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.770722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.667263 (E_RNA) where: Base-Base interactions energy: -328.536 where: short stacking energy: -118.175 Base-Backbone interact. energy: 0.589 local terms energy: -120.719975 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -502.838388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.838388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.690366 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.005 local terms energy: -142.277128 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -565.907292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031933 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.003 local terms energy: -161.443200 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -50.485 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -564.976614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.275305 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.002 local terms energy: -154.197302 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -554.811675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.811675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385146 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.240 local terms energy: -160.088668 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -557.377413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.779358 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.027500 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.298 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -550.233423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.405709 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.053 local terms energy: -155.856885 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -535.949082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.341913 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.119 local terms energy: -145.962291 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -545.771788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193770 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.007 local terms energy: -151.510922 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -468.660347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344226 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -134.384 Base-Backbone interact. energy: 1.726 local terms energy: -126.175015 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -436.463524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.463524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188017 (E_RNA) where: Base-Base interactions energy: -325.464 where: short stacking energy: -118.561 Base-Backbone interact. energy: 0.299 local terms energy: -112.022585 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -506.404919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.623000 (E_RNA) where: Base-Base interactions energy: -366.350 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.031 local terms energy: -140.304753 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -44.062 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -573.364793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.364793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705138 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.016 local terms energy: -168.497151 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -568.267757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723700 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.157 local terms energy: -161.551895 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -558.348311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613604 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.002 local terms energy: -152.269423 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.893 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -555.511074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807457 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -157.394 Base-Backbone interact. energy: -1.157 local terms energy: -152.211131 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -547.213832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.213832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.438280 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -154.510 Base-Backbone interact. energy: 1.103 local terms energy: -156.953379 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.109 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: 378 Temperature: 1.150000 Total energy: -535.506088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680978 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.003 local terms energy: -148.291493 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -527.746685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375043 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.128 local terms energy: -143.137631 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -457.404874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.404874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.671137 (E_RNA) where: Base-Base interactions energy: -344.098 where: short stacking energy: -124.268 Base-Backbone interact. energy: 0.687 local terms energy: -115.356060 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -499.359942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946226 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.023 local terms energy: -130.789518 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -428.206594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.206594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484184 (E_RNA) where: Base-Base interactions energy: -321.038 where: short stacking energy: -113.461 Base-Backbone interact. energy: 2.184 local terms energy: -111.630737 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -569.849061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959958 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.011 local terms energy: -162.235554 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.320 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -573.367733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.367733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521212 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.280 local terms energy: -167.890002 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -549.206486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415488 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.068 local terms energy: -158.730703 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -44.676 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -546.547370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.856758 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.005 local terms energy: -147.159080 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -46.530 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -548.958737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598890 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.019 local terms energy: -148.874838 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -535.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035627 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.003 local terms energy: -151.437736 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -519.740241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.047908 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.088 local terms energy: -141.343698 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -497.321716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.321716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.270428 (E_RNA) where: Base-Base interactions energy: -379.126 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.055 local terms energy: -119.811040 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -460.492322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.207164 (E_RNA) where: Base-Base interactions energy: -333.166 where: short stacking energy: -132.471 Base-Backbone interact. energy: 2.502 local terms energy: -132.543436 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -415.012958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.012958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.920988 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -99.276 Base-Backbone interact. energy: 1.967 local terms energy: -126.102234 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -572.629280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898243 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.001 local terms energy: -163.859520 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.135 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -562.960788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124004 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.043 local terms energy: -165.509729 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -44.939 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -559.633249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077510 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.004 local terms energy: -160.400948 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -548.898405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.063102 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.252 local terms energy: -146.451318 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.678 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -543.556010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.556010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.658934 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.006 local terms energy: -152.351816 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.996 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -535.110383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305573 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.000 local terms energy: -139.917049 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -47.805 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: 380 Temperature: 1.200000 Total energy: -530.050500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.362557 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.212 local terms energy: -144.215870 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -42.587 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -518.680500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.810999 (E_RNA) where: Base-Base interactions energy: -381.519 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.030 local terms energy: -137.262020 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -45.932 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: 380 Temperature: 1.300000 Total energy: -444.426285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.426285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.020918 (E_RNA) where: Base-Base interactions energy: -328.895 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.963 local terms energy: -121.163659 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -424.952720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.952720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.415535 (E_RNA) where: Base-Base interactions energy: -311.188 where: short stacking energy: -113.742 Base-Backbone interact. energy: 1.382 local terms energy: -118.352845 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -583.807699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028912 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -167.015640 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.301 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: 381 Temperature: 0.950000 Total energy: -565.839515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095359 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.135 local terms energy: -154.974477 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -558.378805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479480 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.043 local terms energy: -156.300475 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -544.349959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678214 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.350 local terms energy: -146.783628 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -544.652906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096611 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.123 local terms energy: -154.590597 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -45.617 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.606906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.606906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085033 (E_RNA) where: Base-Base interactions energy: -384.944 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.001 local terms energy: -145.744869 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -521.807847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705277 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.167 local terms energy: -142.476400 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -47.029 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -519.951432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006505 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.006 local terms energy: -134.876007 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.055 (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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -442.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.033096 (E_RNA) where: Base-Base interactions energy: -329.807 where: short stacking energy: -127.263 Base-Backbone interact. energy: 4.515 local terms energy: -120.740946 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -439.560530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.560530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.962395 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -119.479 Base-Backbone interact. energy: 1.368 local terms energy: -128.691950 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -571.120100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429132 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -162.726642 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -46.374 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -571.898408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142279 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.002 local terms energy: -159.308150 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -554.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960956 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.001 local terms energy: -165.107949 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -552.585017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942556 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.187 local terms energy: -156.135329 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -548.424406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070289 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.006 local terms energy: -153.805016 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -522.125111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278719 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.006 local terms energy: -141.085475 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -535.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.020045 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.005 local terms energy: -159.637433 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -540.751156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153372 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -144.688 Base-Backbone interact. energy: -0.044 local terms energy: -157.070764 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.098 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -442.174498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.174498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.131879 (E_RNA) where: Base-Base interactions energy: -339.106 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.601 local terms energy: -113.424318 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -431.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.275697 (E_RNA) where: Base-Base interactions energy: -311.220 where: short stacking energy: -112.743 Base-Backbone interact. energy: 0.775 local terms energy: -122.830809 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -585.078445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652588 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.344 local terms energy: -179.671888 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -564.036557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570888 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.002 local terms energy: -152.329346 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -568.627672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940436 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.578 local terms energy: -166.959355 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -537.989394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194047 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.045 local terms energy: -148.972988 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.865 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -542.815730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.815730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385481 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.004 local terms energy: -145.631819 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.412652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.412652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646225 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.000 local terms energy: -144.329632 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -524.905015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.350938 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.198 local terms energy: -148.286634 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -524.003311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.003311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328642 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.001 local terms energy: -140.909214 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -429.596852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.596852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.760870 (E_RNA) where: Base-Base interactions energy: -321.834 where: short stacking energy: -117.918 Base-Backbone interact. energy: 2.104 local terms energy: -116.030686 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -421.245077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.245077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918275 (E_RNA) where: Base-Base interactions energy: -301.585 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.773 local terms energy: -124.560290 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -567.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681769 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.293 local terms energy: -163.031487 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -571.076539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146287 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.103 local terms energy: -166.611936 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -559.881530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030930 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.311 local terms energy: -160.991352 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -549.182302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829026 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.002 local terms energy: -156.740472 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -536.990296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338643 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.018 local terms energy: -150.810659 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -535.011500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.011500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656970 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -150.486 Base-Backbone interact. energy: 0.133 local terms energy: -147.343699 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -538.362261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585159 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.002 local terms energy: -154.251476 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.091 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -501.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.714632 (E_RNA) where: Base-Base interactions energy: -360.798 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.045 local terms energy: -140.871632 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -42.115 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -438.712724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.712724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.857743 (E_RNA) where: Base-Base interactions energy: -324.206 where: short stacking energy: -117.307 Base-Backbone interact. energy: -1.230 local terms energy: -114.421743 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -430.828559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.828559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.842134 (E_RNA) where: Base-Base interactions energy: -321.533 where: short stacking energy: -120.420 Base-Backbone interact. energy: 0.796 local terms energy: -112.105353 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -573.402311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683204 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -163.084 Base-Backbone interact. energy: 0.013 local terms energy: -167.657776 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -559.837525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000905 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.175 local terms energy: -157.461023 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -47.685 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: 385 Temperature: 1.000000 Total energy: -566.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340531 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.278 local terms energy: -165.350256 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.234 (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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -539.088437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.088437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434953 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.004 local terms energy: -146.598907 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -542.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.226928 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.003 local terms energy: -152.738911 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -541.536947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.536947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910098 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.328 local terms energy: -149.000295 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -531.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514728 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.003 local terms energy: -137.433735 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -501.708087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.708087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.072691 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.145 local terms energy: -136.997618 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -42.227 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -439.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.098932 (E_RNA) where: Base-Base interactions energy: -335.723 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.322 local terms energy: -104.053729 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -445.945807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.945807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.670595 (E_RNA) where: Base-Base interactions energy: -326.419 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.195 local terms energy: -121.056301 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.725 (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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -568.413002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427589 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.004 local terms energy: -164.335772 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -550.352265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771080 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.212 local terms energy: -155.318197 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -548.598179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808962 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -152.097856 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -560.184761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638116 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.004 local terms energy: -157.161745 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -547.297376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.297376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523749 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.252 local terms energy: -155.964060 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -546.976402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483839 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.001 local terms energy: -153.992446 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -527.506801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.506801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046306 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.112 local terms energy: -140.710120 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -44.922 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: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -517.869916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.869916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.056065 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.002 local terms energy: -140.971493 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -46.341 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -456.845185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.845185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.834924 (E_RNA) where: Base-Base interactions energy: -333.417 where: short stacking energy: -119.773 Base-Backbone interact. energy: 0.399 local terms energy: -124.816253 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -439.447729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.447729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131414 (E_RNA) where: Base-Base interactions energy: -326.788 where: short stacking energy: -118.441 Base-Backbone interact. energy: 0.216 local terms energy: -114.559297 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -564.857653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.913491 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -155.442 Base-Backbone interact. energy: 0.357 local terms energy: -162.333016 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -561.005167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398098 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.630 local terms energy: -159.569428 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -553.905112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.905112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016937 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.004 local terms energy: -159.688419 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -549.125771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325138 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.002 local terms energy: -161.431293 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -554.477902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525355 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.042 local terms energy: -152.652541 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -49.902 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -527.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.993932 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.378 local terms energy: -146.957885 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -528.844095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.442850 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.001 local terms energy: -143.610255 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -516.070019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245175 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.008 local terms energy: -132.304080 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -431.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.190745 (E_RNA) where: Base-Base interactions energy: -308.860 where: short stacking energy: -104.218 Base-Backbone interact. energy: 0.574 local terms energy: -123.904232 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -33.822 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -445.125393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.125393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.059913 (E_RNA) where: Base-Base interactions energy: -328.469 where: short stacking energy: -122.655 Base-Backbone interact. energy: 2.299 local terms energy: -121.889309 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -579.825327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.825327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282055 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.133 local terms energy: -167.424419 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -567.138707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490789 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.002 local terms energy: -160.726880 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.783 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: 388 Temperature: 1.000000 Total energy: -566.672803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102602 (E_RNA) where: Base-Base interactions energy: -409.434 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.003 local terms energy: -157.665819 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -550.958743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.958743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.364085 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.014 local terms energy: -154.546942 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.742 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -535.387414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686474 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.040 local terms energy: -147.337123 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -530.993341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.993341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.539997 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.001 local terms energy: -149.199000 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -45.111 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -533.825547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.938780 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.116 local terms energy: -150.627699 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -533.873247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.150463 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.003 local terms energy: -150.206578 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -453.124321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.124321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861398 (E_RNA) where: Base-Base interactions energy: -330.706 where: short stacking energy: -127.699 Base-Backbone interact. energy: -0.162 local terms energy: -126.993895 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -467.371663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525845 (E_RNA) where: Base-Base interactions energy: -342.799 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.849 local terms energy: -127.878249 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 4.154 (S_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: 389 Temperature: 0.900000 Total energy: -574.036622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398293 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -168.119757 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -572.072621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066019 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.002 local terms energy: -159.517148 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -560.208464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714744 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.160 local terms energy: -162.772377 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -556.733967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879799 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.241 local terms energy: -160.693275 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -541.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482880 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.008 local terms energy: -144.442917 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -47.592 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -537.048566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500908 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.463 local terms energy: -146.126996 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -532.638470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110136 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.072 local terms energy: -143.629485 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -524.097835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.097835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528275 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.041 local terms energy: -139.290962 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -449.746719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.746719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.960745 (E_RNA) where: Base-Base interactions energy: -327.910 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.733 local terms energy: -123.317668 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -433.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.633902 (E_RNA) where: Base-Base interactions energy: -324.637 where: short stacking energy: -126.135 Base-Backbone interact. energy: -1.309 local terms energy: -115.687782 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -571.727602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982758 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.022 local terms energy: -165.803024 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -564.688077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835376 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -166.197 Base-Backbone interact. energy: 1.230 local terms energy: -158.675707 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -49.258 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: 390 Temperature: 1.000000 Total energy: -561.033057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408695 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.003 local terms energy: -160.410750 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -549.014874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.014874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248320 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.002 local terms energy: -146.890822 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -545.496235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743744 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.117 local terms energy: -150.587222 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -538.477176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.477176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088448 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.008 local terms energy: -154.247336 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -524.161661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.682010 (E_RNA) where: Base-Base interactions energy: -386.139 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.020 local terms energy: -138.523374 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.563 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -530.150531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435089 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.004 local terms energy: -147.759837 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -465.968308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.968308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.909040 (E_RNA) where: Base-Base interactions energy: -344.659 where: short stacking energy: -129.323 Base-Backbone interact. energy: 1.265 local terms energy: -123.515313 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -422.465187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.465187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.420441 (E_RNA) where: Base-Base interactions energy: -324.795 where: short stacking energy: -121.257 Base-Backbone interact. energy: 3.420 local terms energy: -102.044730 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -3.358 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -573.925421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604453 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.260 local terms energy: -166.886353 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.805 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -564.120696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422580 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.095 local terms energy: -165.684237 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -574.169530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506229 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.698500 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.169 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -539.670015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.670015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747061 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.762 local terms energy: -141.909828 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -543.642288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101918 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.007 local terms energy: -151.161882 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.298 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: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -543.617327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007332 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.276 local terms energy: -158.752853 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -521.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.052158 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.061 local terms energy: -140.740576 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -522.634113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.634113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.925225 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.034 local terms energy: -143.994416 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -45.528 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -477.242203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.242203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.209742 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.420 local terms energy: -122.964371 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -447.746507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.746507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689406 (E_RNA) where: Base-Base interactions energy: -334.193 where: short stacking energy: -123.600 Base-Backbone interact. energy: 0.701 local terms energy: -116.197363 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 1.943 (S_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: 392 Temperature: 0.900000 Total energy: -579.703540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005934 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.085 local terms energy: -171.095420 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -52.728 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -562.926077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143804 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.289 local terms energy: -160.854435 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -47.146 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -557.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970385 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.002 local terms energy: -156.921647 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -550.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748642 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.180 local terms energy: -150.232362 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -543.393766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737873 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.006 local terms energy: -155.673207 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -529.096626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144286 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.025 local terms energy: -134.818524 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -45.143 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -535.279876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.279876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.806315 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.001 local terms energy: -149.769703 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -517.167925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390234 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.198 local terms energy: -149.178608 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -45.297 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -463.856994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.856994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.600819 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -124.820 Base-Backbone interact. energy: 1.597 local terms energy: -128.260721 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -452.625014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.625014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525054 (E_RNA) where: Base-Base interactions energy: -356.443 where: short stacking energy: -131.489 Base-Backbone interact. energy: 6.797 local terms energy: -103.878611 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -31.358 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -577.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103611 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.043 local terms energy: -170.791217 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -48.266 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -571.454314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897015 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.015 local terms energy: -159.034532 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -571.703159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.126889 (E_RNA) where: Base-Base interactions energy: -401.258 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.009 local terms energy: -170.860585 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -541.452978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.452978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.549082 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.178 local terms energy: -142.929486 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -43.191 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -558.373157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666251 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.002 local terms energy: -162.863389 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -538.919032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.919032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.122827 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.040 local terms energy: -143.878667 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -517.475751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.475751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286055 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.011 local terms energy: -149.912044 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -522.632109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.797511 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.001 local terms energy: -138.583189 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -458.084369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.395366 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -130.245 Base-Backbone interact. energy: 6.079 local terms energy: -123.023415 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -35.020 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -455.562431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.562431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.610121 (E_RNA) where: Base-Base interactions energy: -331.385 where: short stacking energy: -122.269 Base-Backbone interact. energy: 0.877 local terms energy: -126.101932 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -578.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760706 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.002 local terms energy: -164.481783 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -570.606129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801190 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.003 local terms energy: -166.829639 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.228 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: 394 Temperature: 1.000000 Total energy: -558.951325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089114 (E_RNA) where: Base-Base interactions energy: -404.394 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.618 local terms energy: -154.076538 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -545.870440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070711 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.002 local terms energy: -152.243102 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -529.083670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.083670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373699 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.168 local terms energy: -148.879701 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -535.334125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.695222 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.003 local terms energy: -140.884361 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -520.486909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.486909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711208 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -144.032 Base-Backbone interact. energy: 0.407 local terms energy: -141.929731 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -516.994835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671506 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.014 local terms energy: -140.933658 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -44.821 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -449.370939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.370939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.241792 (E_RNA) where: Base-Base interactions energy: -332.748 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.741 local terms energy: -116.752534 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -474.007606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.570227 (E_RNA) where: Base-Base interactions energy: -345.090 where: short stacking energy: -125.020 Base-Backbone interact. energy: 0.714 local terms energy: -130.194142 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -40.003 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -578.827134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925738 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.074 local terms energy: -167.784054 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -569.329420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400869 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.097 local terms energy: -161.415212 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.601 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -560.688326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161113 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.401 local terms energy: -156.419780 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -50.281 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -551.893306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352818 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.019 local terms energy: -149.329564 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -538.366773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495851 (E_RNA) where: Base-Base interactions energy: -389.260 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.296 local terms energy: -148.939729 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -539.236116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703633 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.201 local terms energy: -153.300382 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -45.484 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -521.986634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489647 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.002 local terms energy: -142.046697 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.355 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -516.390058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.795823 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.639 local terms energy: -146.006621 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -462.279319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.279319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.035698 (E_RNA) where: Base-Base interactions energy: -326.025 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.751 local terms energy: -136.259805 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -477.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387820 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -132.400 Base-Backbone interact. energy: 2.370 local terms energy: -120.691823 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -35.384 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -573.361958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.361958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403045 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.062 local terms energy: -167.935964 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -559.882363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218197 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.765022 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -558.048273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468256 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.008 local terms energy: -157.679184 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -559.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459729 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.002 local terms energy: -148.614511 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -48.602 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -542.246422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715591 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.209 local terms energy: -154.509415 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.469 (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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.355722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579367 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.004 local terms energy: -140.469900 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.762 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: 396 Temperature: 1.200000 Total energy: -526.120564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621939 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.002 local terms energy: -143.992831 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -516.820989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.820989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150802 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.096 local terms energy: -130.049134 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -475.848573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.848573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.278609 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.209 local terms energy: -132.403545 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -449.633658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.514215 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -127.193 Base-Backbone interact. energy: 0.036 local terms energy: -110.343963 where: bonds (distance) C4'-P energy: -6.819 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -567.762315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.762315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898364 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.001 local terms energy: -155.100168 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -567.207198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481804 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.003 local terms energy: -159.798815 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -566.915665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074701 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.276 local terms energy: -158.813833 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -539.094449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725370 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.424 local terms energy: -145.893559 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -542.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.949322 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.001 local terms energy: -151.695359 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -45.271 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: 397 Temperature: 1.150000 Total energy: -532.979577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.372928 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.106 local terms energy: -138.499305 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -529.409068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811037 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.017 local terms energy: -147.735058 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -42.662 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -497.009424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.009424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133632 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -136.178 Base-Backbone interact. energy: 2.049 local terms energy: -135.163667 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -40.805 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -523.117671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963512 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.010 local terms energy: -147.778226 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.488 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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -450.551659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656632 (E_RNA) where: Base-Base interactions energy: -338.388 where: short stacking energy: -127.693 Base-Backbone interact. energy: 0.928 local terms energy: -115.196624 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -33.337 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: 398 Temperature: 0.900000 Total energy: -575.683150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.683150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817423 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.008 local terms energy: -170.436610 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -567.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498343 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -169.311350 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -559.429418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.429418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662944 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.011 local terms energy: -153.971293 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -551.322167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865764 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.292 local terms energy: -155.368661 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.308 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -547.892679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.338731 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.014 local terms energy: -153.019163 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -542.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038660 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.010 local terms energy: -152.998273 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.725 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: 398 Temperature: 1.200000 Total energy: -506.335191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.335191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.852454 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -140.165 Base-Backbone interact. energy: 0.657 local terms energy: -147.945386 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -529.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441125 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.154 local terms energy: -138.182944 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -522.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.765065 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.226 local terms energy: -144.324823 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -456.647521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.647521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.782148 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.443 local terms energy: -110.273293 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -568.183525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475975 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.005 local terms energy: -155.104576 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -564.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907920 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.275 local terms energy: -156.054512 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.578 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: 399 Temperature: 1.000000 Total energy: -565.469609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918131 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.346 local terms energy: -154.162317 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -544.728936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.232656 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.051 local terms energy: -155.360771 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -532.813679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.315553 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.005 local terms energy: -140.282173 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -539.812006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.072980 (E_RNA) where: Base-Base interactions energy: -382.953 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.002 local terms energy: -157.118097 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -494.554851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.554851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.999021 (E_RNA) where: Base-Base interactions energy: -369.918 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.039 local terms energy: -125.041830 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -513.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.978758 (E_RNA) where: Base-Base interactions energy: -369.406 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.059 local terms energy: -144.702382 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -508.487462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.487462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215872 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.009 local terms energy: -145.440091 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -46.125 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -451.199732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.199732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.407599 (E_RNA) where: Base-Base interactions energy: -341.971 where: short stacking energy: -124.857 Base-Backbone interact. energy: 2.000 local terms energy: -112.436502 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -35.547 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: 400 Temperature: 0.900000 Total energy: -578.666101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051056 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.156 local terms energy: -170.745084 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -568.400879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753370 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.002 local terms energy: -163.752290 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -553.560317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730677 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -161.712 Base-Backbone interact. energy: 0.385 local terms energy: -150.067912 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -565.791373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369892 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.003 local terms energy: -159.071477 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.579 (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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -539.591893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.591893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.842278 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -148.120 Base-Backbone interact. energy: 2.510 local terms energy: -156.004213 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -533.825567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041130 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.003 local terms energy: -145.036535 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -517.095339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095339 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.681 local terms energy: -147.314865 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -471.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.721465 (E_RNA) where: Base-Base interactions energy: -353.351 where: short stacking energy: -133.376 Base-Backbone interact. energy: 3.278 local terms energy: -122.648397 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -39.926 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -516.489602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218316 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.004 local terms energy: -141.949517 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -48.725 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -437.534665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.534665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.997030 (E_RNA) where: Base-Base interactions energy: -317.802 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.685 local terms energy: -120.510368 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -36.588 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -573.610098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676059 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.191 local terms energy: -168.801069 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -557.861923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947312 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.047 local terms energy: -160.473628 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -48.373 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -565.633537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736485 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -163.826 Base-Backbone interact. energy: 0.136 local terms energy: -167.202391 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -549.909736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.232895 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.001 local terms energy: -145.767717 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -553.952201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.952201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.632232 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.015 local terms energy: -152.374245 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -534.644227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.644227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.763974 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.068 local terms energy: -144.316287 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -523.135172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.135172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.177283 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.006 local terms energy: -146.507575 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -44.334 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -519.952014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.952014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.441930 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.173 local terms energy: -140.430481 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -465.895434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.780706 (E_RNA) where: Base-Base interactions energy: -338.037 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.202 local terms energy: -128.541287 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -36.687 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -453.196781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.196781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.505652 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -125.611 Base-Backbone interact. energy: 0.793 local terms energy: -140.131529 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 7.309 (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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -580.411267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483552 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.006 local terms energy: -170.350703 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -569.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060340 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.001 local terms energy: -165.798530 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.782 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -561.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822368 (E_RNA) where: Base-Base interactions energy: -406.628 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.192975 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -45.644 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -555.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119793 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -156.428 Base-Backbone interact. energy: 0.150 local terms energy: -160.599248 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -541.591958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.591958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971513 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.032 local terms energy: -153.825520 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -46.547 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -547.227742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.227742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448108 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.053 local terms energy: -150.234854 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -519.820985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.820985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.901188 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.161 local terms energy: -137.519139 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -46.373 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -519.472340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.472340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668201 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.001 local terms energy: -133.325341 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -476.921491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.921491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.296749 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.018 local terms energy: -124.798655 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -442.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.201911 (E_RNA) where: Base-Base interactions energy: -320.739 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.098 local terms energy: -123.364406 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -569.194426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354556 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.261 local terms energy: -159.778539 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.698 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -563.427566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849994 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.773796 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -559.987469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626867 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.291 local terms energy: -162.086617 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.558 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -542.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.837516 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.001 local terms energy: -149.871802 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -544.893563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.893563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114856 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.001 local terms energy: -152.577824 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.660 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -530.934062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.934062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111195 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.025 local terms energy: -138.251443 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -524.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433975 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.320 local terms energy: -142.671114 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.364 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -522.869930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613433 (E_RNA) where: Base-Base interactions energy: -369.747 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.015 local terms energy: -154.274532 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -459.144441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.144441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.930585 (E_RNA) where: Base-Base interactions energy: -328.869 where: short stacking energy: -116.571 Base-Backbone interact. energy: 0.486 local terms energy: -132.547960 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -435.470640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.470640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.727788 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.315 local terms energy: -118.558722 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -570.053708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328536 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.019 local terms energy: -162.740143 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.213 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -567.587778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.587778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750769 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.001 local terms energy: -159.917516 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.188 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: 404 Temperature: 1.000000 Total energy: -566.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560161 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.004 local terms energy: -161.256290 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -547.289369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649552 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.001 local terms energy: -152.166797 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -47.439 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: 404 Temperature: 1.100000 Total energy: -530.885314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832458 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.021 local terms energy: -151.758440 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -538.897193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.897193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271840 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.003 local terms energy: -150.450393 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -528.348594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.348594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375773 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.008 local terms energy: -137.163126 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.722 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -511.614504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107175 (E_RNA) where: Base-Base interactions energy: -359.844 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.096 local terms energy: -152.167030 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -441.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.536455 (E_RNA) where: Base-Base interactions energy: -317.091 where: short stacking energy: -128.465 Base-Backbone interact. energy: 0.923 local terms energy: -128.368482 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -478.081710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794315 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -128.302 Base-Backbone interact. energy: 1.507 local terms energy: -127.618593 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/MET-cda54fcd_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -569.509259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538975 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.001 local terms energy: -162.601069 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.325 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -567.878932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.878932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.922275 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.001 local terms energy: -166.548680 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -49.403 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -563.841991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219519 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.017 local terms energy: -163.754268 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -558.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946940 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.001 local terms energy: -160.004313 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -544.707956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.707956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268953 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.006 local terms energy: -150.658463 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -541.145726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.772657 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.308 local terms energy: -152.082541 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.253 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -518.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146636 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.041 local terms energy: -143.918053 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.829 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -513.616065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.026787 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.012 local terms energy: -141.923928 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -445.007490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.007490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.929665 (E_RNA) where: Base-Base interactions energy: -327.021 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.043 local terms energy: -118.865488 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -31.067 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -506.886243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.886243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119204 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.005 local terms energy: -140.110054 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)