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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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/Atousa-58cab299/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Atousa-58cab299/inputs/seq.fa: 1 curr_seq: _GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAGGUGCGUGCGGGCUGCAGCGCAGACCCCGGCCCGGCCCCUC 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 43 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: _((((.((...(((((((..(......)..))))))))).))))_ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 43.000000 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: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_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: 1 Temperature: 1.000000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_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: 1 Temperature: 1.050000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_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: 1 Temperature: 1.150000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_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: 1 Temperature: 1.200000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 373.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 373.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293214 (E_RNA) where: Base-Base interactions energy: -9.578 where: short stacking energy: -9.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.715585 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 550.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -459.321873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.321873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556583 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.063 local terms energy: -129.172797 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -27.369 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: 2 Temperature: 0.950000 Total energy: -365.173804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.173804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380806 (E_RNA) where: Base-Base interactions energy: -246.479 where: short stacking energy: -87.448 Base-Backbone interact. energy: -1.936 local terms energy: -120.965982 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.341582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.341582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.490940 (E_RNA) where: Base-Base interactions energy: -287.847 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.316 local terms energy: -130.328217 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -28.815 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -373.472706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.472706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.130555 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.253 local terms energy: -123.979131 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -338.987277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.987277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.034568 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.827 local terms energy: -129.336944 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 20.047 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -261.377848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.377848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313884 (E_RNA) where: Base-Base interactions energy: -175.058 where: short stacking energy: -54.012 Base-Backbone interact. energy: 0.189 local terms energy: -97.444962 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 10.936 (S_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: -293.785680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.785680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.565410 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.511 local terms energy: -88.646915 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 14.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -340.128874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.128874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.020527 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.274 local terms energy: -101.628030 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -326.913344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.913344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.382925 (E_RNA) where: Base-Base interactions energy: -234.076 where: short stacking energy: -83.311 Base-Backbone interact. energy: 0.023 local terms energy: -96.330389 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.928760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.928760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.491319 (E_RNA) where: Base-Base interactions energy: -247.036 where: short stacking energy: -106.955 Base-Backbone interact. energy: -1.224 local terms energy: -93.230906 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -481.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976825 (E_RNA) where: Base-Base interactions energy: -344.703 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.347 local terms energy: -136.926784 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -447.964964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.964964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115887 (E_RNA) where: Base-Base interactions energy: -312.088 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.580 local terms energy: -137.447957 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -28.332 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -438.526265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.526265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.782213 (E_RNA) where: Base-Base interactions energy: -304.375 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.447 local terms energy: -137.960985 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -399.371728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.371728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.697617 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.263 local terms energy: -129.893243 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 21.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -407.055276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.055276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.773766 (E_RNA) where: Base-Base interactions energy: -288.222 where: short stacking energy: -114.191 Base-Backbone interact. energy: -0.503 local terms energy: -126.048607 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 7.718 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -343.910070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.910070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930337 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -105.580 Base-Backbone interact. energy: -0.107 local terms energy: -97.965244 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 10.020 (S_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: -257.046628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.046628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.246873 (E_RNA) where: Base-Base interactions energy: -172.580 where: short stacking energy: -81.985 Base-Backbone interact. energy: -0.667 local terms energy: -91.000815 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 7.200 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -408.130490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.130490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.421626 (E_RNA) where: Base-Base interactions energy: -297.161 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.981 local terms energy: -114.279573 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -23.293 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -390.816394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.816394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798771 (E_RNA) where: Base-Base interactions energy: -274.705 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.731 local terms energy: -118.363069 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -31.472 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -364.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.867223 (E_RNA) where: Base-Base interactions energy: -274.810 where: short stacking energy: -117.389 Base-Backbone interact. energy: 1.104 local terms energy: -96.161653 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 5.339 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -468.392213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.977850 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -141.209 Base-Backbone interact. energy: 1.447 local terms energy: -135.081703 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -485.284159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.284159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.078815 (E_RNA) where: Base-Base interactions energy: -343.479 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.429 local terms energy: -142.170734 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.597 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -451.045155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.045155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.491964 (E_RNA) where: Base-Base interactions energy: -327.518 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.132 local terms energy: -129.842333 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -377.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.597972 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.429 local terms energy: -135.513833 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -432.009864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.009864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.733350 (E_RNA) where: Base-Base interactions energy: -313.985 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.812 local terms energy: -125.937083 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -362.372383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356903 (E_RNA) where: Base-Base interactions energy: -240.602 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.824 local terms energy: -129.930921 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -439.885577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.527303 (E_RNA) where: Base-Base interactions energy: -306.191 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.164 local terms energy: -134.172130 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -311.601021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.601021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.427976 (E_RNA) where: Base-Base interactions energy: -210.572 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.497 local terms energy: -107.358875 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 6.827 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -440.649046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.649046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289935 (E_RNA) where: Base-Base interactions energy: -311.740 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.013 local terms energy: -129.537460 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -34.651 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -376.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.792532 (E_RNA) where: Base-Base interactions energy: -269.150 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.399 local terms energy: -109.243474 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.558 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -460.224799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.224799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.947534 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -136.701 Base-Backbone interact. energy: -1.190 local terms energy: -146.611253 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -502.196112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.454451 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.129 local terms energy: -142.342042 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -34.767 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: 5 Temperature: 1.000000 Total energy: -471.089844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.089844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.660726 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -139.685 Base-Backbone interact. energy: -1.613 local terms energy: -138.434129 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -439.765332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.765332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.489132 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -109.533 Base-Backbone interact. energy: -0.531 local terms energy: -130.166620 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -418.750195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.750195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.239214 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.602 local terms energy: -139.749905 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 10.489 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -491.775502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.775502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.900769 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.166 local terms energy: -138.438679 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.324129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.511035 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.981 local terms energy: -110.233641 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -432.726628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.726628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.822575 (E_RNA) where: Base-Base interactions energy: -308.249 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.007 local terms energy: -125.566589 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -356.367752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.367752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068235 (E_RNA) where: Base-Base interactions energy: -252.571 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.698 local terms energy: -115.799449 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -388.035222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.035222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.519822 (E_RNA) where: Base-Base interactions energy: -282.166 where: short stacking energy: -117.263 Base-Backbone interact. energy: -1.426 local terms energy: -104.928072 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -3.050 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -511.162396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.162396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362435 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.121 local terms energy: -144.779146 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -472.722281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308910 (E_RNA) where: Base-Base interactions energy: -332.193 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.907 local terms energy: -142.209578 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -473.554511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.554511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600809 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -134.082 Base-Backbone interact. energy: 2.845 local terms energy: -141.302953 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -439.087019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.087019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.874530 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.875 local terms energy: -130.138777 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 7.788 (S_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: 6 Temperature: 1.100000 Total energy: -501.515317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.515317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749613 (E_RNA) where: Base-Base interactions energy: -367.373 where: short stacking energy: -156.504 Base-Backbone interact. energy: -1.036 local terms energy: -133.340599 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -458.892934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.892934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.629468 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.386 local terms energy: -126.592617 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -480.355492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.807792 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.113 local terms energy: -142.568508 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -39.976 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -357.357817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951647 (E_RNA) where: Base-Base interactions energy: -254.895 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.554 local terms energy: -110.502743 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -442.078871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.078871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.601620 (E_RNA) where: Base-Base interactions energy: -320.989 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.705 local terms energy: -120.907961 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.909747 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -104.707 Base-Backbone interact. energy: -0.535 local terms energy: -114.928207 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -29.086 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -512.158325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.480475 (E_RNA) where: Base-Base interactions energy: -363.083 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.262 local terms energy: -149.136034 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.745865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643851 (E_RNA) where: Base-Base interactions energy: -334.999 where: short stacking energy: -139.074 Base-Backbone interact. energy: -0.303 local terms energy: -146.341732 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -469.332886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.332886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.964571 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -141.998 Base-Backbone interact. energy: 0.133 local terms energy: -135.759912 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -515.210520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736882 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.421 local terms energy: -145.417012 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.264 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -438.230683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.927331 (E_RNA) where: Base-Base interactions energy: -319.254 where: short stacking energy: -137.020 Base-Backbone interact. energy: 0.023 local terms energy: -130.696123 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -487.416519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.184749 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.655 local terms energy: -142.419499 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -33.754 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -467.967294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.967294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.816524 (E_RNA) where: Base-Base interactions energy: -338.647 where: short stacking energy: -142.465 Base-Backbone interact. energy: 1.070 local terms energy: -131.239121 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -482.313311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.313311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518333 (E_RNA) where: Base-Base interactions energy: -342.710 where: short stacking energy: -146.827 Base-Backbone interact. energy: -1.353 local terms energy: -138.454384 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -379.958240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.958240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.856358 (E_RNA) where: Base-Base interactions energy: -270.315 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.109 local terms energy: -114.432825 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -402.891390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.891390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.085125 (E_RNA) where: Base-Base interactions energy: -291.244 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.184 local terms energy: -113.658006 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -510.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.217995 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -144.600 Base-Backbone interact. energy: -1.348 local terms energy: -129.559215 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -503.087320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.087320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910071 (E_RNA) where: Base-Base interactions energy: -358.667 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.072 local terms energy: -147.170201 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 2.823 (S_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: 8 Temperature: 1.000000 Total energy: -529.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.283613 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.639 local terms energy: -148.731744 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.606 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -481.532319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.532319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.191513 (E_RNA) where: Base-Base interactions energy: -340.606 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.539 local terms energy: -144.046954 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -506.419963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.419963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562724 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -148.852 Base-Backbone interact. energy: -1.018 local terms energy: -145.521711 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.656 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -424.679373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.679373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.739952 (E_RNA) where: Base-Base interactions energy: -299.348 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.857 local terms energy: -129.535645 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -471.702686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.702686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.984119 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.299 local terms energy: -132.541284 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -36.407 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -469.991386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.991386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.276672 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.082 local terms energy: -120.842989 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -397.005566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.005566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.211703 (E_RNA) where: Base-Base interactions energy: -277.903 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.477 local terms energy: -120.832073 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -353.024234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.024234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.435251 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -101.535 Base-Backbone interact. energy: -0.874 local terms energy: -120.370511 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -507.602535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.602535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.864012 (E_RNA) where: Base-Base interactions energy: -363.857 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.655 local terms energy: -143.352016 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -34.926 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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -539.561778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967049 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -161.745 Base-Backbone interact. energy: -1.039 local terms energy: -151.993473 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -494.309460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.309460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340825 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.287 local terms energy: -148.967427 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -510.622193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072487 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -139.140 Base-Backbone interact. energy: -1.871 local terms energy: -147.394711 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -452.530643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.530643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.286257 (E_RNA) where: Base-Base interactions energy: -329.138 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.654 local terms energy: -125.493974 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -473.553463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.615652 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.222 local terms energy: -126.740426 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -438.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.957873 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -117.162 Base-Backbone interact. energy: -1.044 local terms energy: -128.777995 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -481.465878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.465878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693345 (E_RNA) where: Base-Base interactions energy: -347.849 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.154 local terms energy: -133.689685 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -427.028782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.028782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.867320 (E_RNA) where: Base-Base interactions energy: -307.832 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.781 local terms energy: -122.253664 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -36.773 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -360.378958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.378958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510411 (E_RNA) where: Base-Base interactions energy: -253.183 where: short stacking energy: -93.331 Base-Backbone interact. energy: -1.138 local terms energy: -111.189843 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -544.570059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.828898 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.143 local terms energy: -156.751222 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -497.770081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.770081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.781709 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.238 local terms energy: -143.335266 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -31.755 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -532.069966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161377 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.459 local terms energy: -151.518148 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -35.807 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -486.615599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123730 (E_RNA) where: Base-Base interactions energy: -348.669 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.249 local terms energy: -140.205779 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.508 (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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -494.612551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.612551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.651670 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -139.825 Base-Backbone interact. energy: -1.064 local terms energy: -136.992064 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.044300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.309354 (E_RNA) where: Base-Base interactions energy: -315.154 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.210 local terms energy: -128.945378 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -486.604019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.928936 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.098 local terms energy: -125.643735 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.445 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -427.255680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.255680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.930398 (E_RNA) where: Base-Base interactions energy: -311.340 where: short stacking energy: -128.341 Base-Backbone interact. energy: 0.459 local terms energy: -120.050092 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -421.620911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.620911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.853295 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.524 local terms energy: -125.206816 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -403.801856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.287825 (E_RNA) where: Base-Base interactions energy: -293.659 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.372 local terms energy: -113.256515 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -547.109159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.457128 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.212 local terms energy: -158.696221 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -544.072234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.072234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153593 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.923 local terms energy: -158.079490 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -40.986 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -509.165399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.165399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.520714 (E_RNA) where: Base-Base interactions energy: -361.191 where: short stacking energy: -165.787 Base-Backbone interact. energy: 0.033 local terms energy: -148.362138 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -507.802494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.802494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016651 (E_RNA) where: Base-Base interactions energy: -363.665 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.221 local terms energy: -144.130798 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.710 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -484.890874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.243699 (E_RNA) where: Base-Base interactions energy: -347.381 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.136 local terms energy: -137.726478 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -493.048678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526622 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.297 local terms energy: -142.579025 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -447.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.313322 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.134 local terms energy: -127.887035 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -444.077640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.077640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.905377 (E_RNA) where: Base-Base interactions energy: -317.528 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.125 local terms energy: -129.252326 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -463.885244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.104517 (E_RNA) where: Base-Base interactions energy: -315.335 where: short stacking energy: -138.452 Base-Backbone interact. energy: 0.023 local terms energy: -148.791603 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -42.784 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: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -386.259367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.477831 (E_RNA) where: Base-Base interactions energy: -283.484 where: short stacking energy: -108.916 Base-Backbone interact. energy: 2.298 local terms energy: -115.291942 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -28.518 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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -557.381446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481738 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.432 local terms energy: -169.703276 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -549.530268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902268 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -162.519 Base-Backbone interact. energy: -2.772 local terms energy: -158.357789 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.619916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.619916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.922119 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.357 local terms energy: -152.455713 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -43.126 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -515.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.260479 (E_RNA) where: Base-Base interactions energy: -363.442 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.852 local terms energy: -150.967116 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -500.269307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540024 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.034 local terms energy: -132.435072 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -42.491 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -492.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980233 (E_RNA) where: Base-Base interactions energy: -346.883 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.459 local terms energy: -145.637894 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -32.075 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -443.585796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.585796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.986837 (E_RNA) where: Base-Base interactions energy: -305.943 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.979 local terms energy: -143.064644 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -477.158931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.158931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575518 (E_RNA) where: Base-Base interactions energy: -336.496 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.288 local terms energy: -140.791666 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -465.115280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.115280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288503 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.075 local terms energy: -133.444093 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -39.132 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: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -402.329483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.244727 (E_RNA) where: Base-Base interactions energy: -277.928 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.571 local terms energy: -127.745656 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -30.707 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: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -547.121699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460900 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.185 local terms energy: -149.045881 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -40.740 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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -548.782713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973542 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -155.071 Base-Backbone interact. energy: -1.908 local terms energy: -155.491406 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -517.554736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.554736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.569861 (E_RNA) where: Base-Base interactions energy: -368.768 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.613 local terms energy: -148.188799 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -525.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513950 (E_RNA) where: Base-Base interactions energy: -365.321 where: short stacking energy: -158.174 Base-Backbone interact. energy: 1.292 local terms energy: -161.484927 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.463 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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -503.159265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275300 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.107 local terms energy: -150.430118 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -517.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.281110 (E_RNA) where: Base-Base interactions energy: -363.388 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.503 local terms energy: -153.389778 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -426.534870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.534870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.881538 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.733 local terms energy: -120.476508 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -475.231572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.231572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.683790 (E_RNA) where: Base-Base interactions energy: -349.604 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.718 local terms energy: -125.361070 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -444.652315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.652315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129074 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.377 local terms energy: -131.687743 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -392.257861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.257861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344776 (E_RNA) where: Base-Base interactions energy: -275.856 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.396 local terms energy: -120.092990 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -31.910 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: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -555.397997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521812 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.879 local terms energy: -154.659767 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -535.033195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184462 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.708 local terms energy: -162.298646 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -37.743 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -525.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.951683 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.557 local terms energy: -141.428173 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.766171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.897775 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.182 local terms energy: -143.036954 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -34.682 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -531.604064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873579 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.027 local terms energy: -151.646448 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -42.411 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: 14 Temperature: 1.150000 Total energy: -514.035303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204131 (E_RNA) where: Base-Base interactions energy: -349.583 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.095 local terms energy: -164.525807 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -499.475373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756851 (E_RNA) where: Base-Base interactions energy: -350.993 where: short stacking energy: -146.981 Base-Backbone interact. energy: 0.598 local terms energy: -149.361263 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -36.346 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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.430048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.430048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051749 (E_RNA) where: Base-Base interactions energy: -310.016 where: short stacking energy: -130.130 Base-Backbone interact. energy: 0.194 local terms energy: -120.229378 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -471.633930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.633930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.986460 (E_RNA) where: Base-Base interactions energy: -343.629 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.127 local terms energy: -128.230145 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -390.076960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.077711 (E_RNA) where: Base-Base interactions energy: -283.894 where: short stacking energy: -120.087 Base-Backbone interact. energy: -1.515 local terms energy: -111.669177 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -553.292009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432854 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -160.970 Base-Backbone interact. energy: -2.186 local terms energy: -147.336173 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -42.334 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: 15 Temperature: 0.950000 Total energy: -536.269024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.501733 (E_RNA) where: Base-Base interactions energy: -374.985 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.011 local terms energy: -161.505948 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -45.398 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -542.827506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.996723 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.416 local terms energy: -143.873316 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -519.501369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.592752 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.205 local terms energy: -141.045044 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.982 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -504.308196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.308196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.739731 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.045 local terms energy: -149.128357 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -500.650902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.650902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.872268 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.343 local terms energy: -148.054051 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -464.208343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.208343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.415454 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.354 local terms energy: -128.810394 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -483.055518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.368766 (E_RNA) where: Base-Base interactions energy: -357.434 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.596 local terms energy: -125.338610 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.799 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -405.411953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.411953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.143596 (E_RNA) where: Base-Base interactions energy: -286.357 where: short stacking energy: -121.921 Base-Backbone interact. energy: 3.513 local terms energy: -127.299541 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -374.031572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.031572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.601697 (E_RNA) where: Base-Base interactions energy: -269.440 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.805 local terms energy: -109.356960 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -562.253975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348428 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.893 local terms energy: -161.912093 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -538.832280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.832280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967972 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.228 local terms energy: -153.695841 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -540.134797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294580 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.051 local terms energy: -144.710710 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.563 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -532.429011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.589507 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.101 local terms energy: -144.778928 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -511.860658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.860658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387488 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -156.833 Base-Backbone interact. energy: 0.924 local terms energy: -144.553385 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -517.767774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915174 (E_RNA) where: Base-Base interactions energy: -372.937 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.385 local terms energy: -144.593186 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -484.353184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.711385 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.103 local terms energy: -134.624385 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -36.741 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -486.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.225805 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -147.918 Base-Backbone interact. energy: -1.054 local terms energy: -129.396372 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -398.946683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.946683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.140361 (E_RNA) where: Base-Base interactions energy: -275.978 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.936 local terms energy: -127.225856 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -368.095537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.095537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717989 (E_RNA) where: Base-Base interactions energy: -249.249 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.515 local terms energy: -124.954055 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -546.459766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.459766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561526 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.703 local terms energy: -149.523277 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -535.994601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.248286 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.663 local terms energy: -153.790041 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -534.159210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308328 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.009 local terms energy: -158.147583 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -44.967 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -536.045642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116907 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.635 local terms energy: -161.882139 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -504.623048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.757016 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.867 local terms energy: -136.091655 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -503.271491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.271491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459060 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.398 local terms energy: -141.061818 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -449.720830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.720830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.455830 (E_RNA) where: Base-Base interactions energy: -320.408 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.381 local terms energy: -129.667068 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -488.277984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.277984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.484043 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.055 local terms energy: -134.427276 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -377.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.708159 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.539 local terms energy: -112.558110 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -26.380 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -390.814435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.509673 (E_RNA) where: Base-Base interactions energy: -271.551 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.225 local terms energy: -120.734129 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.509763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575269 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -160.541 Base-Backbone interact. energy: -1.609 local terms energy: -147.785938 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -543.802706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913055 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.458 local terms energy: -154.524946 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -535.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050505 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.951 local terms energy: -149.547978 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -39.681 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -526.042961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.042961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551563 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.026 local terms energy: -159.679127 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -520.986740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317764 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.003 local terms energy: -141.844842 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.000 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: 18 Temperature: 1.150000 Total energy: -499.057361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.308732 (E_RNA) where: Base-Base interactions energy: -359.165 where: short stacking energy: -154.510 Base-Backbone interact. energy: 0.526 local terms energy: -140.669595 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -489.361778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.684173 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.434 local terms energy: -133.069965 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -470.655632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.079491 (E_RNA) where: Base-Base interactions energy: -326.241 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.346 local terms energy: -146.493158 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -400.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.405330 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.096 local terms energy: -114.580818 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -358.827632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.698098 (E_RNA) where: Base-Base interactions energy: -259.763 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.245 local terms energy: -105.690849 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 6.870 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -548.876835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.876835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952554 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.086 local terms energy: -151.019777 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -545.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053916 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.484 local terms energy: -149.934999 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -36.024 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: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -547.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540560 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -170.282 Base-Backbone interact. energy: 1.570 local terms energy: -147.395189 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -44.918 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: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -530.617413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.617413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056970 (E_RNA) where: Base-Base interactions energy: -377.217 where: short stacking energy: -159.965 Base-Backbone interact. energy: -1.851 local terms energy: -151.988519 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -515.097298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.097298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.401744 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.323 local terms energy: -144.963688 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -43.142 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -517.135662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.204591 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.591 local terms energy: -139.147194 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.660 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -502.559120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.559120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194159 (E_RNA) where: Base-Base interactions energy: -363.489 where: short stacking energy: -169.790 Base-Backbone interact. energy: 0.192 local terms energy: -139.897933 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -509.823487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917164 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.332 local terms energy: -149.126935 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -43.127 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -452.429371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.429371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.840611 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.252 local terms energy: -133.370172 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 3.411 (S_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: 19 Temperature: 1.350000 Total energy: -383.494273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.494273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163070 (E_RNA) where: Base-Base interactions energy: -282.278 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.237 local terms energy: -103.647836 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -557.826810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194167 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.425 local terms energy: -164.363328 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -536.269944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573222 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.317 local terms energy: -149.085345 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.457 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -532.697789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.910012 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -161.100 Base-Backbone interact. energy: -1.382 local terms energy: -153.199976 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -43.589 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: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -534.840423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.840423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901276 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.137 local terms energy: -151.487700 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -40.409 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.390320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.970406 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.314 local terms energy: -146.155181 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -504.839916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.839916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069190 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -147.999 Base-Backbone interact. energy: 0.131 local terms energy: -139.704812 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -493.893203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.893203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.056407 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -147.144 Base-Backbone interact. energy: -1.969 local terms energy: -143.995719 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -463.405233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.520569 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.421 local terms energy: -124.606092 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -427.822513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.822513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.493816 (E_RNA) where: Base-Base interactions energy: -295.030 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.514 local terms energy: -134.949826 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.868 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -389.714418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.714418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.712971 (E_RNA) where: Base-Base interactions energy: -284.115 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.175 local terms energy: -106.422760 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -559.524984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638517 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -161.872 Base-Backbone interact. energy: -1.609 local terms energy: -155.970073 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -42.253 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -546.223297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.223297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340691 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.675 local terms energy: -163.888846 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -533.416358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.712057 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -159.669 Base-Backbone interact. energy: 0.074 local terms energy: -143.341557 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -508.231335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.641813 (E_RNA) where: Base-Base interactions energy: -355.683 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.684 local terms energy: -152.274556 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.782 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: 21 Temperature: 1.100000 Total energy: -525.372993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.372993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546328 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.993 local terms energy: -145.194433 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -39.433 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -517.377554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.377554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.694429 (E_RNA) where: Base-Base interactions energy: -370.948 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.072 local terms energy: -146.673962 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -500.544569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769060 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.421 local terms energy: -141.647716 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -41.029 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: 21 Temperature: 1.250000 Total energy: -422.966401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.166015 (E_RNA) where: Base-Base interactions energy: -301.586 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.318 local terms energy: -124.898874 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -34.661 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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -453.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.228812 (E_RNA) where: Base-Base interactions energy: -308.774 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.447 local terms energy: -145.007554 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -410.636292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.636292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.895317 (E_RNA) where: Base-Base interactions energy: -295.512 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.281 local terms energy: -116.102877 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 1.259 (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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -554.322707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606753 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.085 local terms energy: -163.811547 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -548.170428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291588 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.793 local terms energy: -158.937573 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -43.860 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -524.433085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771491 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.015 local terms energy: -151.074949 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.058 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -533.981394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.981394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124886 (E_RNA) where: Base-Base interactions energy: -383.429 where: short stacking energy: -152.568 Base-Backbone interact. energy: -1.237 local terms energy: -149.458758 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -40.293 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -532.758283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.758283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.811853 (E_RNA) where: Base-Base interactions energy: -387.194 where: short stacking energy: -158.268 Base-Backbone interact. energy: 0.177 local terms energy: -145.794415 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -40.895 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -497.873654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.873654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.297297 (E_RNA) where: Base-Base interactions energy: -349.567 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.140 local terms energy: -148.590354 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -43.317 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -489.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.911899 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -139.450 Base-Backbone interact. energy: -1.151 local terms energy: -132.774707 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -445.843984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.843984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.166551 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.626 local terms energy: -127.948793 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -432.683325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.683325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.842486 (E_RNA) where: Base-Base interactions energy: -303.878 where: short stacking energy: -131.274 Base-Backbone interact. energy: 0.604 local terms energy: -132.568081 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -434.046313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.046313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.152658 (E_RNA) where: Base-Base interactions energy: -310.118 where: short stacking energy: -125.326 Base-Backbone interact. energy: 1.349 local terms energy: -128.383349 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -34.905 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: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -561.722717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.722717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791681 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.130 local terms energy: -166.152692 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -554.121618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230791 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.661 local terms energy: -145.014215 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -38.190 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -536.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245549 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.129 local terms energy: -148.629546 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.306 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -529.721791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.721791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804260 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.372 local terms energy: -144.612987 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -522.553117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829363 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -148.533 Base-Backbone interact. energy: 0.117 local terms energy: -150.576006 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -37.198 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: 23 Temperature: 1.150000 Total energy: -499.297236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999638 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.397 local terms energy: -136.609847 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -496.931311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079566 (E_RNA) where: Base-Base interactions energy: -354.788 where: short stacking energy: -152.535 Base-Backbone interact. energy: -1.090 local terms energy: -141.201797 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -423.000009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.000009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.117975 (E_RNA) where: Base-Base interactions energy: -306.502 where: short stacking energy: -138.462 Base-Backbone interact. energy: -1.338 local terms energy: -122.278229 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -409.147384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.147384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.404025 (E_RNA) where: Base-Base interactions energy: -298.021 where: short stacking energy: -123.256 Base-Backbone interact. energy: -0.284 local terms energy: -116.099517 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -30.710 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -443.953343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.953343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.586602 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -139.721 Base-Backbone interact. energy: 0.131 local terms energy: -125.025464 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -563.022606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055134 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.644 local terms energy: -158.079630 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -532.642499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.872642 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.692 local terms energy: -151.012043 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -538.810425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.810425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.836130 (E_RNA) where: Base-Base interactions energy: -378.015 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.763 local terms energy: -160.058000 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -532.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422766 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.086 local terms energy: -144.527377 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -41.467 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275227 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.490 local terms energy: -141.284482 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -503.084302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295788 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.762 local terms energy: -132.029077 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -480.538048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.767233 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.143 local terms energy: -123.311786 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -443.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.838962 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.715 local terms energy: -133.552792 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -455.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.646911 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -138.474 Base-Backbone interact. energy: -1.402 local terms energy: -137.868372 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -30.954 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -381.506361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.506361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.580771 (E_RNA) where: Base-Base interactions energy: -272.586 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.840 local terms energy: -116.153946 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -558.734037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912592 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -163.566 Base-Backbone interact. energy: 0.157 local terms energy: -154.787916 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -543.845444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.875833 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.266 local terms energy: -147.262803 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -535.670323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852822 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.312 local terms energy: -154.309420 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -541.457942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665820 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.596 local terms energy: -154.294047 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -507.045192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.045192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377953 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.468 local terms energy: -150.201190 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.866 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -504.842298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.896369 (E_RNA) where: Base-Base interactions energy: -364.968 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.195 local terms energy: -139.733040 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -496.993814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.993814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.112175 (E_RNA) where: Base-Base interactions energy: -363.146 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.101 local terms energy: -133.865015 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -436.773428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.773428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.914181 (E_RNA) where: Base-Base interactions energy: -318.462 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.755 local terms energy: -118.697496 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -460.786633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461446 (E_RNA) where: Base-Base interactions energy: -336.397 where: short stacking energy: -152.674 Base-Backbone interact. energy: -1.346 local terms energy: -123.718435 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -358.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643143 (E_RNA) where: Base-Base interactions energy: -256.018 where: short stacking energy: -104.648 Base-Backbone interact. energy: 1.368 local terms energy: -108.993158 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -566.918978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093909 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.979 local terms energy: -170.148329 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.673555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.673555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685090 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -156.784 Base-Backbone interact. energy: -2.004 local terms energy: -157.211398 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -541.889757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104270 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.515 local terms energy: -157.729358 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -534.084926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.084926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553532 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.136 local terms energy: -149.624180 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -42.499 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -515.477419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.910140 (E_RNA) where: Base-Base interactions energy: -372.356 where: short stacking energy: -149.761 Base-Backbone interact. energy: 0.027 local terms energy: -143.581061 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -39.561 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -492.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741414 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.188 local terms energy: -132.178696 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.709 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -473.466439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.466439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.758284 (E_RNA) where: Base-Base interactions energy: -344.762 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.651 local terms energy: -128.345091 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -486.376301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.376301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.550530 (E_RNA) where: Base-Base interactions energy: -348.259 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.403 local terms energy: -137.888304 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -37.270 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: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -484.216513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.710394 (E_RNA) where: Base-Base interactions energy: -347.208 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.256 local terms energy: -137.245679 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -358.932351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.932351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.916199 (E_RNA) where: Base-Base interactions energy: -253.300 where: short stacking energy: -92.602 Base-Backbone interact. energy: -0.404 local terms energy: -107.212418 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -27.540 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -560.699599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916127 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -161.732 Base-Backbone interact. energy: -2.110 local terms energy: -158.913967 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -551.903997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133804 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.258 local terms energy: -154.476826 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -540.291559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516394 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.193 local terms energy: -160.419947 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -42.105 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: 27 Temperature: 1.050000 Total energy: -540.553976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.625251 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -161.042 Base-Backbone interact. energy: -1.271 local terms energy: -149.837564 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -508.737333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.737333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064246 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.829 local terms energy: -144.857401 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -495.268036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.268036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194252 (E_RNA) where: Base-Base interactions energy: -367.466 where: short stacking energy: -162.616 Base-Backbone interact. energy: 0.691 local terms energy: -129.419205 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -35.916 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -497.207556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.722397 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.581 local terms energy: -145.146508 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -497.000662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323668 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.165 local terms energy: -143.149496 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -459.515980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.515980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.339152 (E_RNA) where: Base-Base interactions energy: -328.851 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.830 local terms energy: -130.658906 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -365.954363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.832044 (E_RNA) where: Base-Base interactions energy: -268.564 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.685 local terms energy: -98.582840 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -551.919872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980263 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.039 local terms energy: -157.877790 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -39.048 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -552.201576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278966 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -164.080 Base-Backbone interact. energy: -2.516 local terms energy: -155.164557 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -528.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.761125 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.299 local terms energy: -140.900997 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -42.768 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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -529.819195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949661 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -160.137 Base-Backbone interact. energy: 0.103 local terms energy: -143.541343 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -41.796 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -491.976656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.976656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.198273 (E_RNA) where: Base-Base interactions energy: -352.911 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.054 local terms energy: -139.233812 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -36.208 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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -501.719844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947819 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.246 local terms energy: -135.449732 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -485.852512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.852512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.152124 (E_RNA) where: Base-Base interactions energy: -347.656 where: short stacking energy: -151.884 Base-Backbone interact. energy: -1.182 local terms energy: -137.314335 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -480.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.262115 (E_RNA) where: Base-Base interactions energy: -339.203 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.028 local terms energy: -142.031465 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -379.894160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.894160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313649 (E_RNA) where: Base-Base interactions energy: -281.188 where: short stacking energy: -107.007 Base-Backbone interact. energy: -0.466 local terms energy: -100.659847 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -467.592595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.592595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.822129 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.589 local terms energy: -133.356072 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -42.696 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -552.597147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619019 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.446 local terms energy: -147.828007 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -550.421041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427330 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.450 local terms energy: -161.355546 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -536.611352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.761225 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.509 local terms energy: -157.644301 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.148438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.148438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420159 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.259 local terms energy: -159.292968 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -506.323092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.512230 (E_RNA) where: Base-Base interactions energy: -368.108 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.746 local terms energy: -137.657853 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -505.474620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.635093 (E_RNA) where: Base-Base interactions energy: -365.528 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.981 local terms energy: -139.126615 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -501.122043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.122043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.330012 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.189 local terms energy: -135.434093 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -471.637237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.637237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.972773 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.181 local terms energy: -125.362783 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -366.254010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.254010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.201617 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.335 local terms energy: -106.966279 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -26.906 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -451.901932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.901932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147865 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.790 local terms energy: -128.292771 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -37.229 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: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -560.204223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376392 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.137 local terms energy: -163.764751 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -44.262 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -548.814602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997471 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.364 local terms energy: -150.313770 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -538.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.531530 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.340 local terms energy: -162.368001 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -43.550 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -528.424064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581998 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.198 local terms energy: -154.315951 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -496.410776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.410776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497604 (E_RNA) where: Base-Base interactions energy: -359.037 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.740 local terms energy: -136.719874 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.104 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -521.558597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.558597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905989 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -160.590 Base-Backbone interact. energy: -1.120 local terms energy: -157.794673 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -504.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829517 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.468 local terms energy: -141.044181 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -44.813 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -493.502738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.502738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004324 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.871 local terms energy: -143.170750 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -489.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308440 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -156.523 Base-Backbone interact. energy: 0.567 local terms energy: -135.438064 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -377.473116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.473116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.722362 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -105.149 Base-Backbone interact. energy: -1.565 local terms energy: -114.292723 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.394 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: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -553.776902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.776902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980161 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.684 local terms energy: -155.984170 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -548.928254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.177915 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.211 local terms energy: -157.343159 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -528.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856042 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.742 local terms energy: -160.149201 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -45.074 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -518.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973288 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.524 local terms energy: -143.964090 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -506.015050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.015050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.488544 (E_RNA) where: Base-Base interactions energy: -357.800 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.739 local terms energy: -147.949628 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.334 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -528.746107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.392479 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.428 local terms energy: -156.094851 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -482.405274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.768725 (E_RNA) where: Base-Base interactions energy: -342.374 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.133 local terms energy: -140.261531 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -493.775506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370791 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.518 local terms energy: -134.185120 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -472.888562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.888562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341361 (E_RNA) where: Base-Base interactions energy: -346.394 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.115 local terms energy: -127.831725 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -406.525583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.659145 (E_RNA) where: Base-Base interactions energy: -303.408 where: short stacking energy: -134.538 Base-Backbone interact. energy: -1.147 local terms energy: -107.104148 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -565.331728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468051 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.254 local terms energy: -159.698358 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -555.814209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874438 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -162.636 Base-Backbone interact. energy: -1.401 local terms energy: -151.256204 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -44.750 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -541.433223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661856 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.197 local terms energy: -153.128651 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -526.663286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.663286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.774147 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.784 local terms energy: -153.722466 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -523.189552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.332872 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.644 local terms energy: -147.438551 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -41.461 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -502.651238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.651238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782841 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.556 local terms energy: -144.079886 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -511.079956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.370641 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.971 local terms energy: -137.557764 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -487.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054251 (E_RNA) where: Base-Base interactions energy: -349.214 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.835 local terms energy: -138.005806 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -478.749553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.749553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.932945 (E_RNA) where: Base-Base interactions energy: -347.354 where: short stacking energy: -131.109 Base-Backbone interact. energy: -1.590 local terms energy: -129.989286 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -377.166795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.434071 (E_RNA) where: Base-Base interactions energy: -284.919 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.454 local terms energy: -95.061019 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -562.353652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.353652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.588869 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.146 local terms energy: -163.314036 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -559.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010395 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.416 local terms energy: -162.877082 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -533.046377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.046377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430918 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.108 local terms energy: -148.544554 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -521.648735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.648735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.983172 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.058 local terms energy: -152.983296 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -38.203 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -523.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377317 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.021 local terms energy: -147.668655 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -506.219924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520547 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.920 local terms energy: -139.802090 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -503.046349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.046349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.379437 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.346 local terms energy: -134.946790 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -501.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891701 (E_RNA) where: Base-Base interactions energy: -364.820 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.129 local terms energy: -136.942742 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -467.272826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.272826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590351 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.245 local terms energy: -123.792591 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -419.191702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.191702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.122292 (E_RNA) where: Base-Base interactions energy: -316.827 where: short stacking energy: -126.731 Base-Backbone interact. energy: -0.671 local terms energy: -107.624540 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -565.404257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569891 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -162.404 Base-Backbone interact. energy: -1.510 local terms energy: -164.502472 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -556.659971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843383 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.752 local terms energy: -159.470372 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -546.935795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.935795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182445 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.809 local terms energy: -151.707031 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -531.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040919 (E_RNA) where: Base-Base interactions energy: -388.927 where: short stacking energy: -161.688 Base-Backbone interact. energy: -1.349 local terms energy: -141.764781 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -42.593 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -506.804958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.804958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900098 (E_RNA) where: Base-Base interactions energy: -355.824 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.042 local terms energy: -151.034326 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -518.372192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591748 (E_RNA) where: Base-Base interactions energy: -365.151 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.173 local terms energy: -153.266880 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -502.743355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.077971 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.289 local terms energy: -150.544952 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -495.737856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.737856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.902205 (E_RNA) where: Base-Base interactions energy: -354.350 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.521 local terms energy: -141.030780 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -39.705 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -468.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767951 (E_RNA) where: Base-Base interactions energy: -347.976 where: short stacking energy: -147.165 Base-Backbone interact. energy: 0.241 local terms energy: -122.033119 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -423.282634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.868943 (E_RNA) where: Base-Base interactions energy: -316.938 where: short stacking energy: -129.519 Base-Backbone interact. energy: 0.347 local terms energy: -107.277510 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -34.250 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -559.567958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610675 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.437 local terms energy: -159.330825 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -536.695622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244739 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.681 local terms energy: -154.159965 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -541.450311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.549099 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.793 local terms energy: -162.177683 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -524.922842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100511 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -153.533 Base-Backbone interact. energy: 0.191 local terms energy: -144.318187 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -504.747692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.747692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.907038 (E_RNA) where: Base-Base interactions energy: -350.198 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.695 local terms energy: -154.014182 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -39.111 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: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.734650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.115418 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.012 local terms energy: -154.209209 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -45.401 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: 35 Temperature: 1.200000 Total energy: -481.716806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.716806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993079 (E_RNA) where: Base-Base interactions energy: -355.963 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.564 local terms energy: -125.466462 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -457.237125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.237125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.315443 (E_RNA) where: Base-Base interactions energy: -335.159 where: short stacking energy: -140.153 Base-Backbone interact. energy: 0.153 local terms energy: -122.309256 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -37.295 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -472.462426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641455 (E_RNA) where: Base-Base interactions energy: -342.966 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.781 local terms energy: -128.894551 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -449.430764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.430764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.648907 (E_RNA) where: Base-Base interactions energy: -326.571 where: short stacking energy: -142.255 Base-Backbone interact. energy: -1.442 local terms energy: -121.635769 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -38.391 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -559.848248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261872 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.117 local terms energy: -165.026676 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -549.958801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203306 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.863 local terms energy: -163.744244 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517204 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.712 local terms energy: -153.455792 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -525.553216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.553216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752967 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -154.047 Base-Backbone interact. energy: -1.286 local terms energy: -144.897686 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -40.738 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -511.412235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.412235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.451916 (E_RNA) where: Base-Base interactions energy: -363.344 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.344 local terms energy: -147.764636 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -42.763 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -526.949581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996866 (E_RNA) where: Base-Base interactions energy: -371.757 where: short stacking energy: -153.863 Base-Backbone interact. energy: -1.333 local terms energy: -153.906237 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.879 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -489.089146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.089146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035849 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -147.512 Base-Backbone interact. energy: 0.503 local terms energy: -139.221725 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -486.922840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481932 (E_RNA) where: Base-Base interactions energy: -346.615 where: short stacking energy: -162.274 Base-Backbone interact. energy: 0.587 local terms energy: -141.453738 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -477.531505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.531505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703420 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.282 local terms energy: -144.072276 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -402.173514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.173514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.531515 (E_RNA) where: Base-Base interactions energy: -283.452 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.116 local terms energy: -122.963444 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -557.084101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124313 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.031 local terms energy: -153.837756 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -552.617510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.913403 (E_RNA) where: Base-Base interactions energy: -401.357 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.119 local terms energy: -151.438209 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -539.995889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333781 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.784 local terms energy: -148.022976 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -41.050 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -515.746808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.746808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.028173 (E_RNA) where: Base-Base interactions energy: -364.724 where: short stacking energy: -158.659 Base-Backbone interact. energy: -1.181 local terms energy: -150.122895 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -515.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.057585 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.332 local terms energy: -147.444203 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -504.072606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.200151 (E_RNA) where: Base-Base interactions energy: -355.276 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.039 local terms energy: -148.885028 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -497.657632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.657632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.828819 (E_RNA) where: Base-Base interactions energy: -352.979 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.095 local terms energy: -144.755369 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -504.373790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.555102 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.839 local terms energy: -155.263331 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -464.602630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.602630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679128 (E_RNA) where: Base-Base interactions energy: -327.324 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.079 local terms energy: -137.276011 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -436.760798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.760798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.397116 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.758 local terms energy: -120.417674 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -551.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735020 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.306 local terms energy: -151.434835 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -558.699743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.699743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015394 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.473 local terms energy: -164.328033 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -548.470585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.470585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572371 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.428 local terms energy: -152.654464 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -516.988361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219290 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.279 local terms energy: -143.378562 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.086 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -523.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.941146 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.283 local terms energy: -150.904650 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -43.632 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -507.359846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.359846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460435 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -152.813 Base-Backbone interact. energy: 0.718 local terms energy: -139.424421 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -41.686 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -499.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.730675 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.137 local terms energy: -137.660483 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -468.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059533 (E_RNA) where: Base-Base interactions energy: -332.982 where: short stacking energy: -145.925 Base-Backbone interact. energy: -2.704 local terms energy: -133.373791 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -442.026319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.026319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392620 (E_RNA) where: Base-Base interactions energy: -311.510 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.761 local terms energy: -131.121862 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -428.769978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.769978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.879535 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.221 local terms energy: -112.648305 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -37.950 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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -556.393794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.393794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537965 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.668 local terms energy: -149.465531 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -549.788889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909440 (E_RNA) where: Base-Base interactions energy: -389.952 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.573 local terms energy: -159.384793 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -42.991 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -534.077854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.337363 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.119 local terms energy: -155.677098 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -508.760703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.760703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.421263 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -157.132 Base-Backbone interact. energy: -1.002 local terms energy: -146.700734 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -506.527379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.527379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684547 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.066 local terms energy: -140.177353 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -37.186 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -515.126766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.126766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.531942 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -153.793 Base-Backbone interact. energy: -1.010 local terms energy: -144.838053 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.317714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.591610 (E_RNA) where: Base-Base interactions energy: -353.980 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.025 local terms energy: -146.585831 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -472.717490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.717490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.129293 (E_RNA) where: Base-Base interactions energy: -340.267 where: short stacking energy: -146.728 Base-Backbone interact. energy: 2.039 local terms energy: -134.901678 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -440.313368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.313368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.660485 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -139.200 Base-Backbone interact. energy: 0.141 local terms energy: -122.686644 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -35.533 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -453.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.418695 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.456 local terms energy: -122.096487 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -555.190017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241054 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -163.783 Base-Backbone interact. energy: -1.122 local terms energy: -151.612931 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -548.635007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.635007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.752602 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.656 local terms energy: -152.874841 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -527.104353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314214 (E_RNA) where: Base-Base interactions energy: -371.788 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.665 local terms energy: -154.861359 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.735 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -522.853156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402875 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.124 local terms energy: -143.007670 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.488 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -521.755459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050364 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.104 local terms energy: -145.670204 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -514.428438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.428438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.821852 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.614 local terms energy: -137.235122 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -42.979 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -509.690621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.908356 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.059 local terms energy: -152.303446 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -472.812626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.812626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808874 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.682 local terms energy: -133.852458 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -482.012518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.012518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.091137 (E_RNA) where: Base-Base interactions energy: -337.955 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.143 local terms energy: -143.993183 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.244 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -441.377920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.377920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.505850 (E_RNA) where: Base-Base interactions energy: -321.836 where: short stacking energy: -132.547 Base-Backbone interact. energy: -1.244 local terms energy: -120.425613 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -556.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095010 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -161.751 Base-Backbone interact. energy: -1.699 local terms energy: -161.453445 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -46.317 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -548.657238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899321 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.428 local terms energy: -156.303884 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -533.440805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.440805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.797873 (E_RNA) where: Base-Base interactions energy: -381.937 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.168 local terms energy: -151.693581 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -525.811768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.848311 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.794 local terms energy: -142.722036 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.831262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.831262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980896 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.370 local terms energy: -160.426207 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -509.125248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.299946 (E_RNA) where: Base-Base interactions energy: -358.026 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.528 local terms energy: -150.746259 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -482.747921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.747921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.330043 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.481 local terms energy: -139.411689 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -467.934742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.934742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.206135 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -137.876 Base-Backbone interact. energy: -1.148 local terms energy: -143.518146 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -38.426 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -443.993398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.993398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.461033 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -126.354 Base-Backbone interact. energy: 0.413 local terms energy: -114.433855 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -465.591412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.591412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.765525 (E_RNA) where: Base-Base interactions energy: -339.081 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.937 local terms energy: -125.747859 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -39.936 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -552.965782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.965782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359136 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -162.001 Base-Backbone interact. energy: -1.046 local terms energy: -158.109781 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -41.884 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -548.808507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049692 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.740 local terms energy: -165.500289 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -543.053355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425395 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.310 local terms energy: -147.578231 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.628 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -535.518151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.518151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713574 (E_RNA) where: Base-Base interactions energy: -370.611 where: short stacking energy: -171.842 Base-Backbone interact. energy: 1.574 local terms energy: -166.676531 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -518.640051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.845801 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -164.272 Base-Backbone interact. energy: 0.537 local terms energy: -145.801383 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -511.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117276 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.015 local terms energy: -148.679555 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -458.217176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.217176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.375474 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -145.592 Base-Backbone interact. energy: 0.221 local terms energy: -117.551273 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -488.425224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.425224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663809 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.351 local terms energy: -134.077558 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.126 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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -468.679476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.794954 (E_RNA) where: Base-Base interactions energy: -337.682 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.341 local terms energy: -130.772029 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -39.594 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -457.990968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.990968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.449415 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -139.224 Base-Backbone interact. energy: -1.056 local terms energy: -122.253327 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -34.547 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -558.893926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.893926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009654 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.133 local terms energy: -164.308196 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -556.724471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895618 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.099 local terms energy: -158.001597 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -545.116899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233049 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -166.033 Base-Backbone interact. energy: -1.619 local terms energy: -151.161054 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -533.455974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.455974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520711 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.009 local terms energy: -158.014510 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -45.421 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -512.351211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.351211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.439963 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.450 local terms energy: -137.866339 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -42.685 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: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -516.259407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543655 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.957 local terms energy: -133.738359 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.134 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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -475.033369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.033369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107193 (E_RNA) where: Base-Base interactions energy: -353.950 where: short stacking energy: -136.362 Base-Backbone interact. energy: 2.005 local terms energy: -123.162232 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -35.578 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -478.429263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.429263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.553638 (E_RNA) where: Base-Base interactions energy: -342.147 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.139 local terms energy: -136.267282 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -39.549 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -436.273018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.437161 (E_RNA) where: Base-Base interactions energy: -315.216 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.534 local terms energy: -121.687303 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -438.084958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.084958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.296090 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -132.088 Base-Backbone interact. energy: -0.845 local terms energy: -110.460844 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -544.627879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931202 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.758 local terms energy: -155.702051 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -546.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910871 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -159.822 Base-Backbone interact. energy: 1.435 local terms energy: -156.758187 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -41.316 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: 44 Temperature: 1.000000 Total energy: -547.995786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196135 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.543 local terms energy: -153.219979 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -519.073296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.073296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.529026 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.004 local terms energy: -148.376266 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -530.111716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256840 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.895 local terms energy: -138.126284 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -501.714087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.071983 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.038 local terms energy: -148.635316 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -514.159146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.159146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.270164 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.838 local terms energy: -135.570899 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -497.947139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.947139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971037 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.452 local terms energy: -140.822883 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -459.862995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.862995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.117105 (E_RNA) where: Base-Base interactions energy: -327.839 where: short stacking energy: -136.888 Base-Backbone interact. energy: 0.298 local terms energy: -132.576063 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -451.121689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.121689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643303 (E_RNA) where: Base-Base interactions energy: -321.879 where: short stacking energy: -135.691 Base-Backbone interact. energy: 0.376 local terms energy: -130.140158 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -559.845487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975165 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.185 local terms energy: -158.683419 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.946 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: 45 Temperature: 0.950000 Total energy: -551.143818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319813 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -163.810 Base-Backbone interact. energy: -1.483 local terms energy: -154.031474 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -540.279587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318232 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.236 local terms energy: -152.541095 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -535.808328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.808328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949205 (E_RNA) where: Base-Base interactions energy: -387.882 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.271 local terms energy: -147.795986 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -525.519726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.548443 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.515 local terms energy: -141.107757 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.018 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -514.510907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.510907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701052 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.474 local terms energy: -139.352644 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -504.101942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.101942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563761 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.261 local terms energy: -141.719667 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -494.187317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.360863 (E_RNA) where: Base-Base interactions energy: -362.388 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.127 local terms energy: -131.845583 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -40.404 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -476.701573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.869305 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.045 local terms energy: -142.086779 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -40.544 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -430.293551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.293551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399643 (E_RNA) where: Base-Base interactions energy: -308.698 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.752 local terms energy: -120.949871 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.559 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -559.005910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032669 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.748 local terms energy: -153.071347 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -544.625954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.625954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672343 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -164.123 Base-Backbone interact. energy: -1.534 local terms energy: -150.702818 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -534.858192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095241 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -164.379 Base-Backbone interact. energy: 0.395 local terms energy: -148.090979 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -531.472146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614559 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.042 local terms energy: -150.348154 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -522.119607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.418442 (E_RNA) where: Base-Base interactions energy: -373.020 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.422 local terms energy: -148.977167 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -44.002 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: 46 Temperature: 1.150000 Total energy: -506.702334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.702334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970808 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.346 local terms energy: -141.411918 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -502.772753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.951483 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -143.968 Base-Backbone interact. energy: -1.550 local terms energy: -139.427474 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -488.092592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.092592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325734 (E_RNA) where: Base-Base interactions energy: -357.270 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.520 local terms energy: -130.535711 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -35.188 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: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -432.461948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.219750 (E_RNA) where: Base-Base interactions energy: -299.601 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.090 local terms energy: -133.528497 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -437.956172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.996888 (E_RNA) where: Base-Base interactions energy: -318.048 where: short stacking energy: -135.061 Base-Backbone interact. energy: 0.877 local terms energy: -121.825311 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -558.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182779 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -158.275 Base-Backbone interact. energy: -1.159 local terms energy: -159.138107 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -558.661680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996425 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.451 local terms energy: -157.333137 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -542.149703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256081 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.119 local terms energy: -148.732403 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -529.773209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871541 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -156.568 Base-Backbone interact. energy: 0.066 local terms energy: -145.437220 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -516.777864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904192 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.081 local terms energy: -137.703370 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -492.098905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151668 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.852 local terms energy: -136.543770 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -38.645 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -489.192744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.192744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254224 (E_RNA) where: Base-Base interactions energy: -350.321 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.175 local terms energy: -138.757342 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -40.200 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -489.232563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455195 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.890 local terms energy: -130.610639 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -462.479814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.479814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559527 (E_RNA) where: Base-Base interactions energy: -341.437 where: short stacking energy: -139.316 Base-Backbone interact. energy: 2.886 local terms energy: -124.008238 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -32.647 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -441.095565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.095565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560204 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -135.987 Base-Backbone interact. energy: -1.375 local terms energy: -118.202353 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -30.680 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: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -558.424883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.424883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549543 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.185 local terms energy: -153.958539 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -46.053 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: 48 Temperature: 0.950000 Total energy: -537.393719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.393719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600334 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.558 local terms energy: -151.459755 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -536.119834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.119834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359589 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -160.917 Base-Backbone interact. energy: -1.201 local terms energy: -141.978051 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -547.836592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942184 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.090 local terms energy: -148.166025 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -521.315343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.315343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346531 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.486 local terms energy: -147.844754 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.024 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.197229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.197229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487866 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.236 local terms energy: -135.029241 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -41.151 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -502.829278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166471 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.384 local terms energy: -140.038312 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -41.663 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -465.545702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.423623 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -142.072 Base-Backbone interact. energy: 0.343 local terms energy: -127.809251 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -445.435712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.435712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.952820 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.014 local terms energy: -136.763942 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -40.774 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -446.308940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706047 (E_RNA) where: Base-Base interactions energy: -323.473 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.750 local terms energy: -122.482971 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.569 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: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -554.766246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.766246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844541 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.889 local terms energy: -146.855040 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -42.082 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -548.401837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.493275 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -163.833 Base-Backbone interact. energy: 0.565 local terms energy: -156.024685 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -42.577 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -540.097919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.097919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110285 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.022 local terms energy: -153.033545 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -532.962538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194035 (E_RNA) where: Base-Base interactions energy: -388.193 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.122 local terms energy: -144.879341 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -39.412 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -530.686567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.686567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.859120 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.929 local terms energy: -145.226710 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -41.182 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -527.712339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.068914 (E_RNA) where: Base-Base interactions energy: -377.947 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.651 local terms energy: -149.471827 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -493.507557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.576522 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.059 local terms energy: -142.787475 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -43.943 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -483.139530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.139530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426919 (E_RNA) where: Base-Base interactions energy: -347.061 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.337 local terms energy: -136.028521 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -44.808 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -442.767145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.767145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.795889 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.561 local terms energy: -126.508413 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -428.606718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.606718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.320600 (E_RNA) where: Base-Base interactions energy: -296.995 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.051 local terms energy: -132.274801 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -34.226 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -553.025265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131960 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.793 local terms energy: -148.185371 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -552.334548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.334548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493649 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.195 local terms energy: -158.181372 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -553.305835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316257 (E_RNA) where: Base-Base interactions energy: -406.638 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.189 local terms energy: -146.489735 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -527.868075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.868075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362976 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.803 local terms energy: -155.580307 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -45.991 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -529.813594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.957212 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.797 local terms energy: -141.118333 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -504.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.230827 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.056 local terms energy: -127.989554 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -502.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843243 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.852 local terms energy: -146.061456 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.122 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -519.153950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.264227 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.354 local terms energy: -146.785461 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -444.358354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.358354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.848474 (E_RNA) where: Base-Base interactions energy: -317.542 where: short stacking energy: -137.840 Base-Backbone interact. energy: -0.787 local terms energy: -127.518921 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -430.409506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.409506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.819183 (E_RNA) where: Base-Base interactions energy: -316.815 where: short stacking energy: -113.715 Base-Backbone interact. energy: -1.252 local terms energy: -112.752051 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -26.050 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -558.379955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558578 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.639 local terms energy: -159.895457 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -555.414870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500599 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.485 local terms energy: -152.224972 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -40.299 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -549.619771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682714 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.138 local terms energy: -152.287387 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -526.801694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806144 (E_RNA) where: Base-Base interactions energy: -371.219 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.667 local terms energy: -154.919670 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -517.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601176 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.289736 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -510.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711546 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.161 local terms energy: -152.441266 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -483.888689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.235401 (E_RNA) where: Base-Base interactions energy: -331.523 where: short stacking energy: -146.062 Base-Backbone interact. energy: -3.786 local terms energy: -148.926413 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -474.296801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.296801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.465692 (E_RNA) where: Base-Base interactions energy: -328.520 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.670 local terms energy: -145.275513 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.091 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -472.420023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.420023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.081204 (E_RNA) where: Base-Base interactions energy: -338.312 where: short stacking energy: -156.426 Base-Backbone interact. energy: -1.480 local terms energy: -133.289307 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -468.270640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.270640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.796416 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.851 local terms energy: -134.719244 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -33.163 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -549.555639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.575095 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.661 local terms energy: -154.863398 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -550.064093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.064093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262721 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -159.238 Base-Backbone interact. energy: -1.238 local terms energy: -160.138423 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -43.100 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -547.391781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.542726 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.650 local terms energy: -145.068215 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -536.599000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.599000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854622 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.487 local terms energy: -154.243510 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -40.345 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -519.125717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333403 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.918 local terms energy: -150.231394 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -36.742 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -494.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551238 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.268 local terms energy: -141.787165 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -484.665986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.803919 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.126 local terms energy: -131.870039 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -481.233933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.362241 (E_RNA) where: Base-Base interactions energy: -356.546 where: short stacking energy: -138.849 Base-Backbone interact. energy: 2.795 local terms energy: -127.611501 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.423 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -456.060934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.060934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.531005 (E_RNA) where: Base-Base interactions energy: -334.967 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.602 local terms energy: -120.961826 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -444.000200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.000200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.842805 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -134.259 Base-Backbone interact. energy: 1.912 local terms energy: -123.036516 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -558.384735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528325 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.130 local terms energy: -157.166331 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -544.245332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342707 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.699 local terms energy: -155.334536 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -537.215552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.344116 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.333 local terms energy: -151.201940 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -540.720212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769454 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.480 local terms energy: -152.725318 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.874 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -528.020539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.020539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060779 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.751 local terms energy: -146.266736 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -43.111 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -506.486032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950196 (E_RNA) where: Base-Base interactions energy: -354.132 where: short stacking energy: -133.126 Base-Backbone interact. energy: -0.903 local terms energy: -151.915255 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -493.949069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.477436 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.628 local terms energy: -147.872883 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -480.360315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.552851 (E_RNA) where: Base-Base interactions energy: -342.083 where: short stacking energy: -156.057 Base-Backbone interact. energy: 0.145 local terms energy: -138.614099 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -459.992338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.720006 (E_RNA) where: Base-Base interactions energy: -331.455 where: short stacking energy: -146.972 Base-Backbone interact. energy: -1.161 local terms energy: -128.103970 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -41.405 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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -427.151864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.151864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201970 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.053 local terms energy: -115.199700 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -34.076 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -552.811214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.811214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273565 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.303 local terms energy: -155.795746 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -44.296 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -542.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.303545 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.980 local terms energy: -148.121451 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -533.629043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.848669 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.353 local terms energy: -148.929132 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -536.780457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974527 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.318 local terms energy: -145.841323 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -40.854 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -522.366866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584205 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.596 local terms energy: -148.508365 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -503.470997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595795 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.580 local terms energy: -140.932399 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -493.711439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.991126 (E_RNA) where: Base-Base interactions energy: -346.761 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.101 local terms energy: -147.129557 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -489.230077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379186 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.683 local terms energy: -135.702081 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -439.042532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.042532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.999229 (E_RNA) where: Base-Base interactions energy: -317.076 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.192 local terms energy: -123.731385 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 1.957 (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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -437.014874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.014874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.550311 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.837 local terms energy: -125.137777 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -536.975051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.975051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026592 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.204 local terms energy: -156.053022 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -542.201139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.201139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.511976 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -160.596 Base-Backbone interact. energy: -1.315 local terms energy: -149.000202 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.849 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -542.080474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241655 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.111 local terms energy: -153.230774 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -529.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.436736 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -148.468 Base-Backbone interact. energy: -1.009 local terms energy: -146.362533 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -524.438450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515516 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -150.509 Base-Backbone interact. energy: -1.507 local terms energy: -140.875280 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -500.052023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187040 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.473 local terms energy: -138.833326 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -494.500390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.018347 (E_RNA) where: Base-Base interactions energy: -346.258 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.117 local terms energy: -148.643155 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -482.969108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.969108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655328 (E_RNA) where: Base-Base interactions energy: -345.123 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.205 local terms energy: -138.327645 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -442.145787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.145787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875576 (E_RNA) where: Base-Base interactions energy: -301.419 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.443 local terms energy: -141.013141 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -35.018 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -439.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.981660 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.302 local terms energy: -112.818675 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -548.605449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.863864 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.502 local terms energy: -148.493627 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -547.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176901 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.737 local terms energy: -152.633319 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -541.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591541 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.550 local terms energy: -157.938911 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -531.752373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.837408 (E_RNA) where: Base-Base interactions energy: -379.679 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.740 local terms energy: -151.417760 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.221 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -520.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823561 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.567 local terms energy: -129.680878 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -499.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.961802 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -152.869 Base-Backbone interact. energy: 1.449 local terms energy: -141.228885 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -477.918241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223654 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -140.017 Base-Backbone interact. energy: -1.449 local terms energy: -130.241531 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -479.886487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154522 (E_RNA) where: Base-Base interactions energy: -345.756 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.453 local terms energy: -133.945385 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -42.722 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -470.486574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.486574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474565 (E_RNA) where: Base-Base interactions energy: -340.518 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.990 local terms energy: -129.966370 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -40.454 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -449.580816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.713604 (E_RNA) where: Base-Base interactions energy: -327.031 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.436 local terms energy: -122.246046 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.989 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -561.806979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857084 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.102 local terms energy: -159.930550 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -40.036 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -544.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.864278 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.645 local terms energy: -145.735860 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -541.183680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387641 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.529 local terms energy: -149.760164 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -39.501 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -539.949282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062268 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.626 local terms energy: -152.596236 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -41.314 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: 57 Temperature: 1.100000 Total energy: -516.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.131336 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.541 local terms energy: -138.263237 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.486 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -495.987407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056859 (E_RNA) where: Base-Base interactions energy: -350.756 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.007 local terms energy: -145.294169 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -42.127 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.617528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.617528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845158 (E_RNA) where: Base-Base interactions energy: -360.218 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.342 local terms energy: -148.284881 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -468.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.547416 (E_RNA) where: Base-Base interactions energy: -342.548 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.282 local terms energy: -125.717570 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -470.126015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.731755 (E_RNA) where: Base-Base interactions energy: -331.503 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.112 local terms energy: -139.116554 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -441.876280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.876280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.365051 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.355 local terms energy: -110.659119 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -35.536 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -553.884983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917075 (E_RNA) where: Base-Base interactions energy: -391.068 where: short stacking energy: -161.137 Base-Backbone interact. energy: -1.080 local terms energy: -161.769406 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -42.911 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -546.048573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.238501 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.090 local terms energy: -145.729006 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -541.575127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.575127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780895 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -163.521 Base-Backbone interact. energy: -2.135 local terms energy: -144.187673 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -43.438 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -531.346188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672593 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -162.138 Base-Backbone interact. energy: 0.133 local terms energy: -143.147272 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -41.228 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -507.021507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.021507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.158228 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.051 local terms energy: -143.347055 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -491.106210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.106210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.356341 (E_RNA) where: Base-Base interactions energy: -347.165 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.586 local terms energy: -143.605413 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.500820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926807 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.359 local terms energy: -140.071109 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -493.849099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.849099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.191341 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.177 local terms energy: -135.102161 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -41.045 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: 58 Temperature: 1.300000 Total energy: -459.450585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.450585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.074420 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -135.615 Base-Backbone interact. energy: 1.323 local terms energy: -135.818417 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -426.703693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.703693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.275689 (E_RNA) where: Base-Base interactions energy: -307.797 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.116 local terms energy: -122.363282 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -28.476 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -553.953075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033804 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.712 local terms energy: -166.839379 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -44.370 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -550.804114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078111 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.782 local terms energy: -150.046916 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -548.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009706 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.007 local terms energy: -149.290699 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -42.858 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -518.998878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.998878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.499484 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.047 local terms energy: -151.864990 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -45.841 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -521.724122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.797331 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.752 local terms energy: -139.303740 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -496.774441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494280 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.366 local terms energy: -139.996953 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -496.267791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.267791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798312 (E_RNA) where: Base-Base interactions energy: -352.208 where: short stacking energy: -150.878 Base-Backbone interact. energy: 0.212 local terms energy: -144.802322 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -496.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.717738 (E_RNA) where: Base-Base interactions energy: -348.971 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.732 local terms energy: -147.015155 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -429.479575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.479575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.339677 (E_RNA) where: Base-Base interactions energy: -304.010 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.601 local terms energy: -126.729088 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -428.683967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.683967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.401463 (E_RNA) where: Base-Base interactions energy: -310.215 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.249 local terms energy: -119.938086 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 1.717 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -557.185048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486235 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.849 local terms energy: -158.084059 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -542.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109956 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.419 local terms energy: -157.875499 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -529.355675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.355675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358256 (E_RNA) where: Base-Base interactions energy: -372.464 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.163 local terms energy: -156.731723 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -525.886693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.886693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280162 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.393 local terms energy: -147.176156 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -509.143434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.143434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.416945 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -147.439 Base-Backbone interact. energy: 0.152 local terms energy: -141.890426 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -40.147 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.745972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.745972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924270 (E_RNA) where: Base-Base interactions energy: -374.639 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.211 local terms energy: -147.074358 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -507.329550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.329550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619345 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.048 local terms energy: -139.620763 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.254577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.521038 (E_RNA) where: Base-Base interactions energy: -336.656 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.320 local terms energy: -153.544886 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -473.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281690 (E_RNA) where: Base-Base interactions energy: -344.643 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.083 local terms energy: -129.555829 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -435.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.565888 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.098 local terms energy: -122.188351 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -32.694 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -554.959912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058672 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.717 local terms energy: -166.975327 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -550.147881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371630 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -170.088 Base-Backbone interact. energy: 0.187 local terms energy: -157.133993 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -535.523609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574248 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -159.462 Base-Backbone interact. energy: -1.748 local terms energy: -146.415220 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -521.310292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.310292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.436369 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.285 local terms energy: -137.728168 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -515.404669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.404669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506656 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.937 local terms energy: -146.044682 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -41.315 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -498.927847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.927847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.159988 (E_RNA) where: Base-Base interactions energy: -360.977 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.267 local terms energy: -137.916106 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -511.601042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717474 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.480 local terms energy: -143.597694 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -470.635564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.635564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783332 (E_RNA) where: Base-Base interactions energy: -342.309 where: short stacking energy: -145.032 Base-Backbone interact. energy: 0.124 local terms energy: -128.598085 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -475.416673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732494 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.827 local terms energy: -141.121002 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -414.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.808293 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.109 local terms energy: -119.087740 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -556.331569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480767 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.228 local terms energy: -160.726115 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -543.264471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269591 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.471 local terms energy: -156.671850 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -43.774 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -523.674949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.674949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122274 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.400 local terms energy: -152.481929 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -41.157 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -524.751271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.084729 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.637 local terms energy: -154.955143 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -41.441 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -512.646529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.854416 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.819 local terms energy: -138.002436 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -41.565 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -517.359949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.359949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560283 (E_RNA) where: Base-Base interactions energy: -376.730 where: short stacking energy: -166.482 Base-Backbone interact. energy: -1.159 local terms energy: -139.671482 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -514.285829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.552462 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -147.317 Base-Backbone interact. energy: -1.003 local terms energy: -144.137482 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -483.609982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891021 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -139.872 Base-Backbone interact. energy: -1.016 local terms energy: -139.206550 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -453.013526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.013526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910580 (E_RNA) where: Base-Base interactions energy: -328.344 where: short stacking energy: -130.192 Base-Backbone interact. energy: -0.185 local terms energy: -125.381457 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -30.070 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: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -446.937765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.937765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.185096 (E_RNA) where: Base-Base interactions energy: -335.492 where: short stacking energy: -131.645 Base-Backbone interact. energy: 0.522 local terms energy: -112.214873 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -552.174007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271027 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.743 local terms energy: -152.396176 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -541.567532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.789515 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.474 local terms energy: -152.767407 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -542.359613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415232 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.759 local terms energy: -151.925143 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -530.426700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.508297 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.388 local terms energy: -143.454055 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -514.941244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.260635 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.567 local terms energy: -139.058628 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -43.109 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -513.914304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.105328 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.400 local terms energy: -150.728841 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -488.229791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650472 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.101 local terms energy: -142.055778 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -34.467 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -463.809657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.410413 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -127.611 Base-Backbone interact. energy: -0.748 local terms energy: -121.932956 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -484.492860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.588640 (E_RNA) where: Base-Base interactions energy: -357.857 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.110 local terms energy: -126.621917 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -37.996 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -461.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899079 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.091 local terms energy: -136.133427 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -548.193510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218572 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.087 local terms energy: -151.582576 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -43.587 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: 64 Temperature: 0.950000 Total energy: -547.451157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771211 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.433 local terms energy: -148.473090 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -542.341497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.341497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381194 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.175 local terms energy: -151.056010 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -536.633182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.734492 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.304 local terms energy: -151.929945 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -44.257 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -521.307239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470189 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.105 local terms energy: -135.679438 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -42.521 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -492.796369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.796369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034198 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -151.963 Base-Backbone interact. energy: -1.254 local terms energy: -141.467074 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -474.822458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.822458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982147 (E_RNA) where: Base-Base interactions energy: -336.645 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.178 local terms energy: -139.159641 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -491.899183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.158459 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.404 local terms energy: -133.202142 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -464.879891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.879891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.576829 (E_RNA) where: Base-Base interactions energy: -335.293 where: short stacking energy: -148.014 Base-Backbone interact. energy: -1.548 local terms energy: -128.736245 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -40.679 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -405.500048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.500048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831161 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -123.022 Base-Backbone interact. energy: -0.944 local terms energy: -122.409136 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -547.283508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655165 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.678 local terms energy: -154.753458 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -39.359 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -552.536806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615526 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.557 local terms energy: -153.445423 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -531.169456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.169456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.417382 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.033 local terms energy: -145.892742 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -510.015516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.245123 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -157.613 Base-Backbone interact. energy: 0.091 local terms energy: -143.434299 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -526.956496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.956496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245730 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.225 local terms energy: -148.403838 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -511.422903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.422903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.264143 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.474 local terms energy: -147.326822 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -496.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.960828 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.045 local terms energy: -144.935573 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -40.864 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.666131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.098470 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.008 local terms energy: -141.354745 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -415.338275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.338275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.425033 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.484 local terms energy: -117.272933 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 1.087 (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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -447.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.459782 (E_RNA) where: Base-Base interactions energy: -316.071 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.369 local terms energy: -132.020265 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -553.068875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331582 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.922 local terms energy: -159.502570 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -538.830987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846698 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.414 local terms energy: -147.338899 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -527.032582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328730 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -156.217 Base-Backbone interact. energy: -1.008 local terms energy: -145.588621 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -543.673966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.673966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711920 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -153.441 Base-Backbone interact. energy: -1.138 local terms energy: -147.420699 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -529.184873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397591 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -155.250 Base-Backbone interact. energy: 1.174 local terms energy: -149.021434 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -510.048923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.186438 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.898 local terms energy: -138.369667 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -42.063 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -479.148097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.148097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.341048 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.201 local terms energy: -137.694281 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -498.183665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227455 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.487 local terms energy: -143.061962 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -464.570000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.570000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114164 (E_RNA) where: Base-Base interactions energy: -329.430 where: short stacking energy: -133.882 Base-Backbone interact. energy: 0.883 local terms energy: -136.567140 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -411.046520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.046520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.374582 (E_RNA) where: Base-Base interactions energy: -293.910 where: short stacking energy: -118.297 Base-Backbone interact. energy: 0.160 local terms energy: -119.624474 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -549.108501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.108501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355969 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.977 local terms energy: -155.892278 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -43.566 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -553.592198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638563 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.690 local terms energy: -161.822449 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -532.472471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.472471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.572214 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.969 local terms energy: -146.164730 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -531.601410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879092 (E_RNA) where: Base-Base interactions energy: -382.439 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.328 local terms energy: -149.112260 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -537.237526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.902392 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.716 local terms energy: -156.474771 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -522.828889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.987981 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.441 local terms energy: -141.318486 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -510.538395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.538395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739577 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.809 local terms energy: -134.911501 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -483.052702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.052702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245043 (E_RNA) where: Base-Base interactions energy: -336.336 where: short stacking energy: -142.164 Base-Backbone interact. energy: 1.480 local terms energy: -148.389131 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -41.767 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -478.714926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.819897 (E_RNA) where: Base-Base interactions energy: -343.147 where: short stacking energy: -148.886 Base-Backbone interact. energy: -1.242 local terms energy: -134.431058 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -40.727 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -450.020483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.020483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.333194 (E_RNA) where: Base-Base interactions energy: -322.171 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.401 local terms energy: -127.761545 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.387 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -557.888662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051616 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.312 local terms energy: -156.287738 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -548.483240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830640 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.630 local terms energy: -156.495229 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.174 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: 68 Temperature: 1.000000 Total energy: -542.490065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518142 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.115 local terms energy: -153.633547 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -40.110 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -517.060098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292720 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.208 local terms energy: -149.550176 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.991 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -524.497950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648655 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.138 local terms energy: -145.672348 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.968 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -523.802855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987341 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -151.533 Base-Backbone interact. energy: -1.235 local terms energy: -144.928447 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -42.955 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -515.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576033 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.303 local terms energy: -146.086393 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -481.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292737 (E_RNA) where: Base-Base interactions energy: -337.659 where: short stacking energy: -144.522 Base-Backbone interact. energy: 1.127 local terms energy: -145.760936 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 1.119 (S_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: 68 Temperature: 1.300000 Total energy: -477.472351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.472351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.869812 (E_RNA) where: Base-Base interactions energy: -348.366 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.965 local terms energy: -128.538238 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -460.427726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.427726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319282 (E_RNA) where: Base-Base interactions energy: -333.422 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.349 local terms energy: -128.548639 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -558.905872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951216 (E_RNA) where: Base-Base interactions energy: -398.470 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.410 local terms energy: -160.072074 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -42.421 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -531.516931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748715 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.148 local terms energy: -153.020139 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -534.441133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.441133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944637 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.203 local terms energy: -158.772911 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -44.010 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -547.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.651915 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.210 local terms energy: -150.998186 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -43.440 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -517.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607390 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -156.973 Base-Backbone interact. energy: 0.125 local terms energy: -139.471566 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -515.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063824 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.921 local terms energy: -139.935647 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -510.407887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814874 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.010 local terms energy: -140.828961 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -483.185673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.185673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.344303 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.216 local terms energy: -132.994085 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -468.917199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.917199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.764958 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.956 local terms energy: -139.474452 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -49.333 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -446.131138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.131138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.517397 (E_RNA) where: Base-Base interactions energy: -321.972 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.704 local terms energy: -124.841711 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -555.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317131 (E_RNA) where: Base-Base interactions energy: -397.203 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.297 local terms energy: -157.816738 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -556.208218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281270 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.129 local terms energy: -156.984815 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -537.984572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.984572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222562 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.107 local terms energy: -149.954225 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.044 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -526.643637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.643637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.851678 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.281 local terms energy: -142.837048 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -39.675 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -528.056981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.056981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.112638 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -153.325 Base-Backbone interact. energy: -1.109 local terms energy: -151.111779 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -513.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.814912 (E_RNA) where: Base-Base interactions energy: -375.343 where: short stacking energy: -153.131 Base-Backbone interact. energy: 2.602 local terms energy: -141.074099 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -502.610597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.610597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.735407 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -140.325 Base-Backbone interact. energy: -1.308 local terms energy: -132.781899 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -483.825587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.846747 (E_RNA) where: Base-Base interactions energy: -344.722 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.114 local terms energy: -139.010424 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -40.448 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: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -488.179102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510876 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.868 local terms energy: -136.990286 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -42.035 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -459.961625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.961625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.168935 (E_RNA) where: Base-Base interactions energy: -332.339 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.063 local terms energy: -127.767096 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.778 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -557.050171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313323 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.196 local terms energy: -157.538286 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -544.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143994 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -166.583 Base-Backbone interact. energy: 0.025 local terms energy: -155.104410 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -43.871 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -539.500643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.500643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717056 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -158.820 Base-Backbone interact. energy: -1.007 local terms energy: -152.610994 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -45.022 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -513.107875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.144633 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.198 local terms energy: -142.542825 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -522.878982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.878982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.918138 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.214 local terms energy: -151.381457 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.568240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.568240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.768989 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.610 local terms energy: -134.140437 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -492.861135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.861135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.021571 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.213 local terms energy: -138.326756 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -482.679509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.679509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.093183 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -154.774 Base-Backbone interact. energy: 1.241 local terms energy: -143.040259 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -491.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309501 (E_RNA) where: Base-Base interactions energy: -342.479 where: short stacking energy: -141.202 Base-Backbone interact. energy: 4.110 local terms energy: -153.941112 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -433.625878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.625878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.508810 (E_RNA) where: Base-Base interactions energy: -307.194 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.090 local terms energy: -127.405224 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -549.229306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307975 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.182 local terms energy: -155.198670 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -547.300856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590051 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.030 local terms energy: -157.418792 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -542.025622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027531 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.683 local terms energy: -146.062684 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -517.776559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.776559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.958138 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.144 local terms energy: -152.302740 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -43.132 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: 72 Temperature: 1.100000 Total energy: -497.933571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.933571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912839 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.220 local terms energy: -140.559368 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -499.236013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.236013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373675 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -147.301 Base-Backbone interact. energy: 0.109 local terms energy: -137.853984 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -35.011 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -501.111531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471055 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -156.637 Base-Backbone interact. energy: 0.130 local terms energy: -145.003110 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -491.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722162 (E_RNA) where: Base-Base interactions energy: -352.980 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.154 local terms energy: -138.588223 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -43.001 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -501.774888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.001741 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.009 local terms energy: -137.425020 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.264 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -432.643432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.643432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.976312 (E_RNA) where: Base-Base interactions energy: -308.193 where: short stacking energy: -123.599 Base-Backbone interact. energy: -0.750 local terms energy: -124.033047 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -33.899 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -556.511216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.742204 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -157.015 Base-Backbone interact. energy: -1.027 local terms energy: -166.612378 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -546.215246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316572 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.502 local terms energy: -160.669806 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -546.722405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814175 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.101 local terms energy: -148.566432 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -535.607725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.002568 (E_RNA) where: Base-Base interactions energy: -379.555 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.403 local terms energy: -156.044091 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -511.423574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840865 (E_RNA) where: Base-Base interactions energy: -366.753 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.536 local terms energy: -144.552169 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -512.158671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.158671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650633 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -175.219 Base-Backbone interact. energy: -1.447 local terms energy: -139.545586 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -42.923 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -490.901388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.103953 (E_RNA) where: Base-Base interactions energy: -350.310 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.537 local terms energy: -140.256285 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -40.937 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -474.922067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.922067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.062211 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.008 local terms energy: -127.695199 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -467.467876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.467876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.550331 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.263 local terms energy: -133.640061 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -414.104391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.104391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.902561 (E_RNA) where: Base-Base interactions energy: -293.726 where: short stacking energy: -119.235 Base-Backbone interact. energy: -1.306 local terms energy: -120.871036 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -559.985753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298963 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.536 local terms energy: -168.446651 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -548.850514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927375 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.247 local terms energy: -157.776653 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -546.265129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.265129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.413074 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.378 local terms energy: -157.179149 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -42.061 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: 74 Temperature: 1.050000 Total energy: -522.660507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.791172 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.557 local terms energy: -154.463160 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -44.268 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -531.034463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.034463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744500 (E_RNA) where: Base-Base interactions energy: -382.853 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.697 local terms energy: -148.194464 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -492.380570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.500926 (E_RNA) where: Base-Base interactions energy: -349.870 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.298 local terms energy: -142.332878 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -38.375 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -490.043138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.043138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.755090 (E_RNA) where: Base-Base interactions energy: -343.048 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.023 local terms energy: -147.683844 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -474.743448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.743448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281416 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.572 local terms energy: -138.453623 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -37.112 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -440.403881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.403881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.348337 (E_RNA) where: Base-Base interactions energy: -310.690 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.239 local terms energy: -130.419591 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -411.958849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.958849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.106383 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -124.450 Base-Backbone interact. energy: 0.109 local terms energy: -116.013193 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -562.025546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168841 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.182 local terms energy: -167.165286 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -538.745241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.745241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088217 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.828 local terms energy: -145.780020 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -544.792829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816922 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -168.067 Base-Backbone interact. energy: -1.064 local terms energy: -146.828992 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -533.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637863 (E_RNA) where: Base-Base interactions energy: -378.732 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.568 local terms energy: -154.338252 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -521.786905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.786905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833424 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.324 local terms energy: -148.617823 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -39.788 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -508.033079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.033079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.513983 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.017 local terms energy: -147.742082 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -499.967142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406189 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.394 local terms energy: -146.681252 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -457.185437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.185437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.953381 (E_RNA) where: Base-Base interactions energy: -332.933 where: short stacking energy: -131.855 Base-Backbone interact. energy: 0.132 local terms energy: -126.151842 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -34.094 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -469.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.635740 (E_RNA) where: Base-Base interactions energy: -342.093 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.845 local terms energy: -126.697266 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -466.955624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.955624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.161495 (E_RNA) where: Base-Base interactions energy: -338.026 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.177 local terms energy: -128.958954 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -562.161383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277549 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.159 local terms energy: -156.858518 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -548.863007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099555 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.605 local terms energy: -144.736750 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -45.323 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -551.142466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353089 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.764 local terms energy: -152.726318 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -39.733 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -528.729870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.729870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214867 (E_RNA) where: Base-Base interactions energy: -362.337 where: short stacking energy: -153.377 Base-Backbone interact. energy: -1.160 local terms energy: -165.718005 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -524.063335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.063335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301062 (E_RNA) where: Base-Base interactions energy: -385.150 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.895 local terms energy: -138.256066 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -522.495183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.495183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.601200 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -155.641 Base-Backbone interact. energy: 0.359 local terms energy: -142.317601 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -478.540340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.540340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075183 (E_RNA) where: Base-Base interactions energy: -347.884 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.057 local terms energy: -134.134534 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.288 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -499.833394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.544088 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.481 local terms energy: -148.182263 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -36.366 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -477.076975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.076975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.504174 (E_RNA) where: Base-Base interactions energy: -347.791 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.011 local terms energy: -129.702192 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -485.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.362274 (E_RNA) where: Base-Base interactions energy: -347.740 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.002 local terms energy: -137.619504 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -559.078856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.144782 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.580 local terms energy: -158.159604 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -538.989791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291044 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.162 local terms energy: -163.852204 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -549.515950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.515950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515950 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.220 local terms energy: -152.830655 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -533.035854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.035854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.135298 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.415 local terms energy: -152.011390 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -515.728038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.021182 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.048 local terms energy: -147.832353 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -46.664 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -500.293220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.293220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646126 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.562 local terms energy: -137.448221 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -484.131002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512100 (E_RNA) where: Base-Base interactions energy: -347.094 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.518 local terms energy: -136.900131 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -483.194657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.194657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.320895 (E_RNA) where: Base-Base interactions energy: -359.518 where: short stacking energy: -157.992 Base-Backbone interact. energy: 2.574 local terms energy: -126.376659 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -460.505426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.505426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.013596 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.096 local terms energy: -130.230355 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -42.683 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: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -457.421761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.421761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.073605 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.070 local terms energy: -126.208163 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -559.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466003 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.971 local terms energy: -156.714490 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -539.127792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.229261 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.389 local terms energy: -158.823257 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -538.251924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.251924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568767 (E_RNA) where: Base-Base interactions energy: -378.448 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.187 local terms energy: -159.934546 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -527.805600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.805600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.966612 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.736 local terms energy: -148.846878 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.070343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.524774 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.165 local terms energy: -146.998527 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -44.778 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -514.166066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418590 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.341 local terms energy: -147.623360 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -40.672 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -493.836104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404238 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.668 local terms energy: -139.860647 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -41.848 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -481.750809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.200954 (E_RNA) where: Base-Base interactions energy: -343.354 where: short stacking energy: -150.741 Base-Backbone interact. energy: 0.516 local terms energy: -139.362948 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -432.763775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.763775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.725157 (E_RNA) where: Base-Base interactions energy: -307.460 where: short stacking energy: -114.617 Base-Backbone interact. energy: 1.679 local terms energy: -127.944275 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -449.870155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.191634 (E_RNA) where: Base-Base interactions energy: -316.015 where: short stacking energy: -131.344 Base-Backbone interact. energy: 0.092 local terms energy: -134.268940 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -38.222 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -559.575191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648026 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -167.529 Base-Backbone interact. energy: -1.055 local terms energy: -152.349312 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -45.216 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -553.589449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650382 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.105 local terms energy: -158.389884 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -524.643207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.643207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.067985 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.309 local terms energy: -152.881179 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -536.071855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.170944 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.052 local terms energy: -150.552784 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.296283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.399248 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -156.264 Base-Backbone interact. energy: -2.064 local terms energy: -149.553399 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.666 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -500.886582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.886582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.964695 (E_RNA) where: Base-Base interactions energy: -365.438 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.126 local terms energy: -135.400803 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -489.590000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.590000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.613330 (E_RNA) where: Base-Base interactions energy: -342.565 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.124 local terms energy: -146.924413 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -490.907416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.907416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308198 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -155.352 Base-Backbone interact. energy: 0.002 local terms energy: -134.903373 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -41.667 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -450.345570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.345570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.652248 (E_RNA) where: Base-Base interactions energy: -336.130 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.257 local terms energy: -114.264925 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -28.790 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -462.931564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502655 (E_RNA) where: Base-Base interactions energy: -327.542 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.232 local terms energy: -135.728362 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -564.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377231 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -161.395 Base-Backbone interact. energy: -1.072 local terms energy: -162.414333 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -43.725 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -554.779410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918438 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.855 local terms energy: -160.941739 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -537.854076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.020731 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.310 local terms energy: -152.105630 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -524.682015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.682015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784794 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.015 local terms energy: -150.484688 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -507.838565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.838565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957542 (E_RNA) where: Base-Base interactions energy: -363.856 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.102 local terms energy: -143.999837 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -501.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966950 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.081 local terms energy: -139.032598 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -491.056498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.056498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308965 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.355 local terms energy: -147.215986 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -489.320120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464316 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.201 local terms energy: -128.615713 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -462.199235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.038395 (E_RNA) where: Base-Base interactions energy: -336.353 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.592 local terms energy: -126.093725 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -444.843011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.843011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.558512 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.062 local terms energy: -133.915516 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -565.501667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693034 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.065 local terms energy: -155.573678 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -553.437041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.522252 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -157.918 Base-Backbone interact. energy: -1.237 local terms energy: -163.337396 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -42.533 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -531.896221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.896221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039700 (E_RNA) where: Base-Base interactions energy: -370.455 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.930 local terms energy: -160.655223 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.088 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -525.287007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453794 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.186 local terms energy: -156.425634 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -525.998616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.998616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.343794 (E_RNA) where: Base-Base interactions energy: -375.349 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.881 local terms energy: -150.113506 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -42.025 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -490.538067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.538067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.203631 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.105 local terms energy: -146.576964 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.030 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -511.809460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039015 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.101 local terms energy: -144.714791 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -42.913 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -485.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.297002 (E_RNA) where: Base-Base interactions energy: -348.886 where: short stacking energy: -148.910 Base-Backbone interact. energy: 5.729 local terms energy: -143.140027 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -484.071980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.479497 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.095 local terms energy: -131.977072 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -440.956642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.956642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252915 (E_RNA) where: Base-Base interactions energy: -319.629 where: short stacking energy: -136.534 Base-Backbone interact. energy: -1.343 local terms energy: -120.280960 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -553.699517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707439 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.331 local terms energy: -154.806562 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -544.159301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507362 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.693 local terms energy: -155.951477 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -44.715 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -516.556762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794552 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.141 local terms energy: -141.502226 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -520.999590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.999590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139957 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.268 local terms energy: -149.997109 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -43.469 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -501.908961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.908961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.126377 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -159.833 Base-Backbone interact. energy: 0.061 local terms energy: -137.461439 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -513.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317499 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.335 local terms energy: -146.722713 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -42.145 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -487.525898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.260250 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.261 local terms energy: -139.552820 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 2.734 (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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -503.398714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.398714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.514823 (E_RNA) where: Base-Base interactions energy: -357.071 where: short stacking energy: -152.807 Base-Backbone interact. energy: 0.229 local terms energy: -146.672564 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -43.879 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -448.879562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.879562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.552338 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.706 local terms energy: -120.529266 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -461.211549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.476479 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.136 local terms energy: -123.844206 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -36.993 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -572.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558476 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.193 local terms energy: -162.092094 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -559.742348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902879 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.471 local terms energy: -158.277314 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -529.700759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.778550 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.074 local terms energy: -154.747405 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.910854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161611 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.641 local terms energy: -158.256203 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -43.290 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -495.156927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.346215 (E_RNA) where: Base-Base interactions energy: -351.370 where: short stacking energy: -139.310 Base-Backbone interact. energy: -1.131 local terms energy: -142.845538 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -500.725046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.725046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.010989 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.002 local terms energy: -136.659430 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.611 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -501.453208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.453208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630199 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.316 local terms energy: -131.523489 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -40.238 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -474.110544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.110544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671732 (E_RNA) where: Base-Base interactions energy: -335.604 where: short stacking energy: -133.320 Base-Backbone interact. energy: 1.433 local terms energy: -140.500644 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -448.810151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.214039 (E_RNA) where: Base-Base interactions energy: -317.110 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.732 local terms energy: -133.371925 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -35.598 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -449.493607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812352 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.399 local terms energy: -122.665951 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -37.724 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -559.588426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665248 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.165 local terms energy: -157.661166 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -43.874 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: 84 Temperature: 0.950000 Total energy: -554.342343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454267 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.190 local terms energy: -159.096139 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -539.369405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.664086 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.435 local terms energy: -160.202998 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -521.963140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.963140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.475051 (E_RNA) where: Base-Base interactions energy: -365.588 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.047 local terms energy: -156.840688 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -45.579 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -510.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699311 (E_RNA) where: Base-Base interactions energy: -362.761 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.655 local terms energy: -147.283229 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.655 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -489.583615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.583615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086363 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.218 local terms energy: -150.870048 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -502.322835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.322835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.932691 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.363 local terms energy: -141.911337 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -497.730307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.730307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174383 (E_RNA) where: Base-Base interactions energy: -350.232 where: short stacking energy: -145.688 Base-Backbone interact. energy: -1.972 local terms energy: -145.970996 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -440.832141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.832141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.059524 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.350 local terms energy: -116.960078 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -31.945 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: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -452.990099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.990099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.720992 (E_RNA) where: Base-Base interactions energy: -320.061 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.394 local terms energy: -133.266261 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -553.712172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834988 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.134 local terms energy: -154.195242 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -545.620927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678802 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.395 local terms energy: -151.865303 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -541.470754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.470754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617586 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.081 local terms energy: -157.228523 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -45.693 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -531.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.066865 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.526 local terms energy: -157.314982 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -42.423 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -518.316105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.741961 (E_RNA) where: Base-Base interactions energy: -360.456 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.137 local terms energy: -158.148209 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -48.421 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -504.963238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292366 (E_RNA) where: Base-Base interactions energy: -355.243 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.028 local terms energy: -150.021538 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -483.332430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426412 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.410 local terms energy: -139.128073 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -35.554 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -473.396789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.396789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681357 (E_RNA) where: Base-Base interactions energy: -346.042 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.277 local terms energy: -127.361969 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -467.219194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.319063 (E_RNA) where: Base-Base interactions energy: -339.296 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.104 local terms energy: -127.919394 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -455.086244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.086244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.655604 (E_RNA) where: Base-Base interactions energy: -322.677 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.825 local terms energy: -133.154013 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -558.191281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368214 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.856 local terms energy: -167.272458 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -549.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266186 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.767 local terms energy: -161.388739 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -542.523633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709706 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.258 local terms energy: -154.473039 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -531.550136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.550136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821685 (E_RNA) where: Base-Base interactions energy: -380.371 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.187 local terms energy: -151.264249 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -519.363525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.363525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568195 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -146.101 Base-Backbone interact. energy: -1.475 local terms energy: -148.129785 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -509.788638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.788638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041795 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.943 local terms energy: -145.983072 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -45.207 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -496.598252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.598252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.843372 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.298 local terms energy: -143.589581 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -479.563169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.068322 (E_RNA) where: Base-Base interactions energy: -343.234 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.253 local terms energy: -136.581680 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -461.416152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.416152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.185215 (E_RNA) where: Base-Base interactions energy: -333.532 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.666 local terms energy: -127.986524 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -35.291 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -451.579879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613695 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.125 local terms energy: -113.140734 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -37.696 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -551.907521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934809 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.867 local terms energy: -156.100637 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -553.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.522455 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.882 local terms energy: -159.938287 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -46.071 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: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -534.091535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.271868 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.515 local terms energy: -158.868375 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -42.452 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -529.150515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359980 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.535 local terms energy: -150.156339 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -523.503831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.503831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748730 (E_RNA) where: Base-Base interactions energy: -381.577 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.422 local terms energy: -141.750150 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -500.835493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337919 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.200 local terms energy: -139.070437 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -509.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.302986 (E_RNA) where: Base-Base interactions energy: -361.663 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.023 local terms energy: -147.617095 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -493.009490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.009490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.463924 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.127 local terms energy: -134.513041 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -452.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.703275 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.883 local terms energy: -115.006916 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -408.339710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.339710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.333025 (E_RNA) where: Base-Base interactions energy: -287.796 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.232 local terms energy: -121.304960 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.219 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -558.172520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.172520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.190888 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.507 local terms energy: -154.284352 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -44.047 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -545.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248894 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.276 local terms energy: -150.643799 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -545.502012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874304 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.769 local terms energy: -160.633517 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -44.063 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -513.135223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.135223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.999661 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -153.021 Base-Backbone interact. energy: -1.505 local terms energy: -132.947494 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -511.286974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.286974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.933927 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -147.538 Base-Backbone interact. energy: -1.274 local terms energy: -142.747358 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.151 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -516.164685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.164685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.470077 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.612 local terms energy: -143.497540 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -48.140 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -492.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.691747 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.102 local terms energy: -130.543083 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -483.187538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.187538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.634011 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.176 local terms energy: -137.755397 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -42.474 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -454.706256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586758 (E_RNA) where: Base-Base interactions energy: -327.336 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.215 local terms energy: -128.036308 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.720 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -425.652255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.652255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.865022 (E_RNA) where: Base-Base interactions energy: -307.228 where: short stacking energy: -126.315 Base-Backbone interact. energy: 0.414 local terms energy: -120.051128 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.911 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -560.247016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288372 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.108 local terms energy: -157.981348 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -548.535974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737649 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.305 local terms energy: -161.871072 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -544.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013085 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.350 local terms energy: -152.955038 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -529.861368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123789 (E_RNA) where: Base-Base interactions energy: -380.540 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.121 local terms energy: -149.463188 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -523.097609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333861 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -162.581 Base-Backbone interact. energy: -1.810 local terms energy: -160.867787 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -46.257 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: 89 Temperature: 1.150000 Total energy: -517.433805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.433805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.920614 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -160.337 Base-Backbone interact. energy: -1.623 local terms energy: -152.510506 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -46.941 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -496.277518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.277518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543601 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.466 local terms energy: -136.674824 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -42.328 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: 89 Temperature: 1.250000 Total energy: -469.799124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.010983 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -136.492 Base-Backbone interact. energy: -1.282 local terms energy: -137.552287 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -463.235748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.235748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.661766 (E_RNA) where: Base-Base interactions energy: -330.033 where: short stacking energy: -142.575 Base-Backbone interact. energy: -1.013 local terms energy: -132.615047 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.596 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -433.279867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.279867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.921297 (E_RNA) where: Base-Base interactions energy: -296.124 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.050 local terms energy: -139.747476 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -553.696076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863443 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.116 local terms energy: -164.358362 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -44.465 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: -548.525913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675846 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.757 local terms energy: -157.455079 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -539.777254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.125302 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.268 local terms energy: -155.056376 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -530.133204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.133204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.356806 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -151.489 Base-Backbone interact. energy: -1.475 local terms energy: -149.598738 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -41.595 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -525.730582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971606 (E_RNA) where: Base-Base interactions energy: -371.937 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.357 local terms energy: -153.677659 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -41.379 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -494.490465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.490465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.959421 (E_RNA) where: Base-Base interactions energy: -347.797 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.611 local terms energy: -146.551352 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -42.157 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -498.083755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.083755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196069 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.170 local terms energy: -132.925397 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -41.334 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -448.255287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.255287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.757342 (E_RNA) where: Base-Base interactions energy: -332.290 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.225 local terms energy: -116.242859 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -464.255570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.782629 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.147 local terms energy: -122.131622 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -36.702 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -444.256913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.256913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.237526 (E_RNA) where: Base-Base interactions energy: -312.102 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.446 local terms energy: -133.689711 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -36.257 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -554.614155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.721689 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.401 local terms energy: -166.987153 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -42.420 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -544.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.466783 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.098 local terms energy: -156.352486 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -41.783 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: 91 Temperature: 1.000000 Total energy: -544.614096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848613 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -160.440 Base-Backbone interact. energy: -1.735 local terms energy: -154.056323 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -539.940870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.940870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.098440 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -160.986 Base-Backbone interact. energy: -1.137 local terms energy: -152.846527 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -524.599489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.599489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.051961 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.011 local terms energy: -150.052971 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -44.367 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: 91 Temperature: 1.150000 Total energy: -507.945836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.945836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.291570 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.687 local terms energy: -143.362220 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -478.859820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.859820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096371 (E_RNA) where: Base-Base interactions energy: -339.079 where: short stacking energy: -145.509 Base-Backbone interact. energy: 1.486 local terms energy: -141.503594 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -464.304506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.304506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.400424 (E_RNA) where: Base-Base interactions energy: -321.563 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.126 local terms energy: -142.711829 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -36.704 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -445.795430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.795430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.396562 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.292 local terms energy: -122.708704 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -459.615088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.615088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.988362 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.085 local terms energy: -129.479731 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -554.008951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.008951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.076892 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.317 local terms energy: -162.883388 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -44.500 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -546.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.540913 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.100 local terms energy: -161.406300 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -535.075714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314541 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.490 local terms energy: -151.670417 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -46.223 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -535.251348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582711 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -158.183 Base-Backbone interact. energy: -1.570 local terms energy: -151.358435 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -43.740 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.115657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.262694 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.257 local terms energy: -159.804068 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -497.185367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.353339 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.904 local terms energy: -121.088951 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -459.592075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.870749 (E_RNA) where: Base-Base interactions energy: -331.748 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.782 local terms energy: -127.341371 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -469.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.950971 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.278 local terms energy: -128.261796 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -464.362975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.362975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.084599 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -143.478 Base-Backbone interact. energy: -0.294 local terms energy: -143.326793 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -430.316700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.316700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.703942 (E_RNA) where: Base-Base interactions energy: -299.931 where: short stacking energy: -121.908 Base-Backbone interact. energy: 0.472 local terms energy: -131.245374 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -29.482 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -558.280174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403843 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.346 local terms energy: -165.602291 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -545.234347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.389796 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.208 local terms energy: -157.300979 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -41.705 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: 93 Temperature: 1.000000 Total energy: -536.325269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.325269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473421 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.133 local terms energy: -155.698390 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -42.558 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -532.481708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.481708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553997 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -158.585 Base-Backbone interact. energy: -1.161 local terms energy: -152.614162 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -527.475431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559253 (E_RNA) where: Base-Base interactions energy: -368.934 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.301 local terms energy: -158.324757 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -510.956260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.956260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425762 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -151.098 Base-Backbone interact. energy: 0.488 local terms energy: -145.946594 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -483.511506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935244 (E_RNA) where: Base-Base interactions energy: -342.214 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.117 local terms energy: -141.604317 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -473.060029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.060029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.308470 (E_RNA) where: Base-Base interactions energy: -341.120 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.913 local terms energy: -131.274594 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -459.015438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.015438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.719983 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.632 local terms energy: -136.137507 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -38.071 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -431.710917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.710917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.464703 (E_RNA) where: Base-Base interactions energy: -311.344 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.096 local terms energy: -121.024886 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -33.114 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -545.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495682 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.570 local terms energy: -151.983037 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -40.568 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -561.997231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086352 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.523 local terms energy: -167.875008 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -544.510334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710613 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.324 local terms energy: -155.723191 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -521.103442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.103442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628823 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -145.927 Base-Backbone interact. energy: -0.410 local terms energy: -155.789578 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -525.607289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.607289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.677918 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.002 local terms energy: -151.747508 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -497.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551264 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.160 local terms energy: -130.489010 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -494.697494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.697494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.801112 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -149.686 Base-Backbone interact. energy: 0.410 local terms energy: -139.221437 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -476.559219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.707449 (E_RNA) where: Base-Base interactions energy: -340.298 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.819 local terms energy: -135.590510 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -463.035485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.035485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331570 (E_RNA) where: Base-Base interactions energy: -331.207 where: short stacking energy: -133.853 Base-Backbone interact. energy: 2.671 local terms energy: -135.795656 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.296 (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: 94 Temperature: 1.350000 Total energy: -423.112405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.773243 (E_RNA) where: Base-Base interactions energy: -303.080 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.660 local terms energy: -120.033982 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -557.143098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304081 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.467 local terms energy: -155.607490 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -45.686 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -559.383383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523863 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.319 local terms energy: -159.835970 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -45.917 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -536.435385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.786011 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -158.308 Base-Backbone interact. energy: 2.236 local terms energy: -151.678876 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.838 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -530.624169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.714936 (E_RNA) where: Base-Base interactions energy: -377.769 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.555 local terms energy: -152.391245 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -42.932 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: 95 Temperature: 1.100000 Total energy: -515.981972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.981972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.291506 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.071 local terms energy: -147.562806 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -511.984187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.984187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107143 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.858 local terms energy: -131.797268 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -471.031597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.031597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.651536 (E_RNA) where: Base-Base interactions energy: -326.437 where: short stacking energy: -152.082 Base-Backbone interact. energy: -1.246 local terms energy: -143.969102 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -491.354685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678218 (E_RNA) where: Base-Base interactions energy: -351.719 where: short stacking energy: -141.702 Base-Backbone interact. energy: 0.021 local terms energy: -139.980574 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -473.631476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.050894 (E_RNA) where: Base-Base interactions energy: -343.455 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.104 local terms energy: -130.492176 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -43.515 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -450.340860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.340860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.685632 (E_RNA) where: Base-Base interactions energy: -318.511 where: short stacking energy: -130.342 Base-Backbone interact. energy: -0.003 local terms energy: -132.171541 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -37.593 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -552.123040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.304953 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.835 local terms energy: -157.968511 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -540.898957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.989737 (E_RNA) where: Base-Base interactions energy: -383.912 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.395 local terms energy: -156.682806 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -41.054 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -539.102871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220858 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.759 local terms energy: -148.798789 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.593 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -528.689957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943951 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.725 local terms energy: -150.995422 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -511.763894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.763894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187232 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.758 local terms energy: -140.237813 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -510.331332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.331332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567923 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.642 local terms energy: -139.474590 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -498.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.845337 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -142.541 Base-Backbone interact. energy: -1.103 local terms energy: -144.704032 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.565 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: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -455.470608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.470608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.128882 (E_RNA) where: Base-Base interactions energy: -329.470 where: short stacking energy: -139.184 Base-Backbone interact. energy: 0.103 local terms energy: -126.762141 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -472.246024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.257437 (E_RNA) where: Base-Base interactions energy: -332.321 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.439 local terms energy: -140.496996 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -460.636139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.636139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.310502 (E_RNA) where: Base-Base interactions energy: -328.348 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.121 local terms energy: -132.841068 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -555.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399453 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -159.345 Base-Backbone interact. energy: -1.821 local terms energy: -160.163239 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -549.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.002364 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.213 local terms energy: -164.888657 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -530.477060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.477060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.781877 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.133 local terms energy: -143.182951 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -37.679 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -524.340387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.340387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404090 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -158.475 Base-Backbone interact. energy: -1.491 local terms energy: -148.789232 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -38.614 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -530.248963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321853 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.318 local terms energy: -149.835619 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -510.035899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.035899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.186399 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.339 local terms energy: -144.942057 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -504.619860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.619860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.896896 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.375 local terms energy: -129.636776 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -39.906 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -492.893162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.893162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025947 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.371 local terms energy: -138.425875 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.324 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -462.452820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.452820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.686497 (E_RNA) where: Base-Base interactions energy: -331.552 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.428 local terms energy: -130.707003 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -38.007 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -471.508984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.508984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727998 (E_RNA) where: Base-Base interactions energy: -337.708 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.254 local terms energy: -133.765183 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -40.493 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -555.644846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.688071 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -165.431 Base-Backbone interact. energy: -1.267 local terms energy: -160.077181 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -546.616252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.861488 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -160.387 Base-Backbone interact. energy: 0.174 local terms energy: -160.030327 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -535.289616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527280 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.791 local terms energy: -155.454021 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -38.249 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -528.767272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177993 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -152.394 Base-Backbone interact. energy: -1.067 local terms energy: -150.191429 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -516.190840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.190840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.316388 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.503 local terms energy: -146.018065 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -516.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.346525 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.146 local terms energy: -140.512648 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.748 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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -499.960915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.960915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.121383 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -148.939 Base-Backbone interact. energy: -1.909 local terms energy: -135.055903 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -491.394762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.394762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587436 (E_RNA) where: Base-Base interactions energy: -344.020 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.351 local terms energy: -147.216303 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -477.366103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.366103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852919 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -139.382 Base-Backbone interact. energy: -1.174 local terms energy: -123.424102 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -447.601955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.601955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.291934 (E_RNA) where: Base-Base interactions energy: -319.812 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.131 local terms energy: -128.348106 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -559.839547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061196 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -167.387 Base-Backbone interact. energy: -1.406 local terms energy: -158.751332 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -542.648071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812886 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.965 local terms energy: -150.452688 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -537.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642328 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.195 local terms energy: -153.306194 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -43.341 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -529.477020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.477020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600796 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.430 local terms energy: -150.629100 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -526.665458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.665458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789673 (E_RNA) where: Base-Base interactions energy: -381.833 where: short stacking energy: -150.817 Base-Backbone interact. energy: 0.436 local terms energy: -145.392454 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -514.903780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.903780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.565728 (E_RNA) where: Base-Base interactions energy: -371.734 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.973 local terms energy: -142.859112 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -478.780154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.780154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.522564 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.006 local terms energy: -141.057960 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 2.742 (S_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: 99 Temperature: 1.250000 Total energy: -497.547991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.547991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814134 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.120 local terms energy: -127.676009 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -432.937223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.937223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.271095 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.075 local terms energy: -113.324647 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -36.350 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -451.406752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.406752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.615369 (E_RNA) where: Base-Base interactions energy: -327.209 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.269 local terms energy: -124.136553 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -559.966827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195445 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.305 local terms energy: -154.774444 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -540.577033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604130 (E_RNA) where: Base-Base interactions energy: -390.943 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.292 local terms energy: -149.369247 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -40.519 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -545.115920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286216 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.651 local terms energy: -158.215846 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -47.524 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -529.203246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426344 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.559 local terms energy: -149.002991 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.136 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -505.180461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.180461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.520171 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -156.985 Base-Backbone interact. energy: 0.720 local terms energy: -143.146341 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -507.429625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.429625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.434242 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.044 local terms energy: -140.872584 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -41.818 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -475.500734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.778429 (E_RNA) where: Base-Base interactions energy: -340.925 where: short stacking energy: -141.539 Base-Backbone interact. energy: 0.442 local terms energy: -137.295435 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -477.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.005938 (E_RNA) where: Base-Base interactions energy: -333.899 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.744 local terms energy: -143.362503 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -38.941 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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -432.738336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.284185 (E_RNA) where: Base-Base interactions energy: -327.264 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.541 local terms energy: -107.478476 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -428.561648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.561648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.433540 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.225 local terms energy: -130.795900 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -559.716286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846031 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.860 local terms energy: -165.883584 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -550.040072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074656 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.982 local terms energy: -165.344376 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -43.034 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -544.765730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531316 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.161 local terms energy: -149.652654 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -42.040 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -526.752365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.917235 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -151.891 Base-Backbone interact. energy: 0.478 local terms energy: -150.766518 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -35.169 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -524.038631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.038631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.161365 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.363 local terms energy: -149.103001 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -498.503720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.503720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051490 (E_RNA) where: Base-Base interactions energy: -354.914 where: short stacking energy: -156.191 Base-Backbone interact. energy: 3.137 local terms energy: -147.274386 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -456.653422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.653422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271209 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -137.928 Base-Backbone interact. energy: 0.126 local terms energy: -132.635408 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -470.589631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372487 (E_RNA) where: Base-Base interactions energy: -347.133 where: short stacking energy: -128.699 Base-Backbone interact. energy: 0.171 local terms energy: -124.410608 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -445.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.787569 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.254 local terms energy: -116.604732 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -436.085586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.085586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.567915 (E_RNA) where: Base-Base interactions energy: -309.346 where: short stacking energy: -139.117 Base-Backbone interact. energy: 1.006 local terms energy: -128.227613 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -35.409 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -557.592429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854119 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.452 local terms energy: -150.621315 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -543.059998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403691 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.925 local terms energy: -157.763947 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -43.010 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -529.806393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213594 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.356 local terms energy: -151.611809 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -545.811558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913437 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.545 local terms energy: -159.664348 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -506.733064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.058379 (E_RNA) where: Base-Base interactions energy: -360.005 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.886 local terms energy: -146.167628 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -520.905315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.905315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.326239 (E_RNA) where: Base-Base interactions energy: -373.226 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.896 local terms energy: -147.203617 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -477.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.057927 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.451 local terms energy: -116.119128 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -443.189492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.189492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520706 (E_RNA) where: Base-Base interactions energy: -337.451 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.475 local terms energy: -106.594850 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -449.067171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.067171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.387964 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -140.730 Base-Backbone interact. energy: 0.103 local terms energy: -118.173482 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -459.377517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.377517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.564369 (E_RNA) where: Base-Base interactions energy: -336.404 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.505 local terms energy: -123.665720 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -40.276 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -553.461984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643354 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.315 local terms energy: -156.003230 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -42.012 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: 103 Temperature: 0.950000 Total energy: -540.193312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.193312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459184 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -150.601 Base-Backbone interact. energy: -2.070 local terms energy: -154.649008 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -38.167 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -519.899221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.759570 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.098 local terms energy: -151.868203 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -528.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.874696 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.341 local terms energy: -148.750972 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -43.896 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -523.113657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.452913 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.237 local terms energy: -154.525278 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -512.768614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.768614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131672 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.099 local terms energy: -156.000638 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -492.916452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.916452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386024 (E_RNA) where: Base-Base interactions energy: -348.322 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.544 local terms energy: -144.520227 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -441.272517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.272517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.126592 (E_RNA) where: Base-Base interactions energy: -330.842 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.974 local terms energy: -112.311119 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -485.522233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.690116 (E_RNA) where: Base-Base interactions energy: -345.296 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.267 local terms energy: -140.126969 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -37.063 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -447.288352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.288352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.406538 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.233 local terms energy: -123.552829 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -550.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381177 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.389 local terms energy: -160.243905 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -553.652681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780513 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.023 local terms energy: -157.713213 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -531.627387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.736531 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.089 local terms energy: -151.776022 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -529.081888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.081888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256400 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.164 local terms energy: -160.951031 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -527.853294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.853294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887881 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.830 local terms energy: -138.651593 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -504.535346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.314004 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.326 local terms energy: -132.648543 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -488.760491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872898 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -147.600 Base-Backbone interact. energy: -1.175 local terms energy: -124.626914 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -40.661 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -435.905394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.905394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.105541 (E_RNA) where: Base-Base interactions energy: -321.658 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.552 local terms energy: -116.895694 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -463.487005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.487005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787922 (E_RNA) where: Base-Base interactions energy: -332.383 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.040 local terms energy: -131.365919 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -420.196681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.196681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.099922 (E_RNA) where: Base-Base interactions energy: -305.709 where: short stacking energy: -131.241 Base-Backbone interact. energy: 0.459 local terms energy: -118.849381 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -26.820 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -551.780463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.780463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895389 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -155.691 Base-Backbone interact. energy: -1.054 local terms energy: -156.710423 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -525.933837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.933837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.139807 (E_RNA) where: Base-Base interactions energy: -379.335 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.118 local terms energy: -146.686625 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -531.431470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671964 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.408 local terms energy: -156.176875 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -527.398799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.398799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517266 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -166.123 Base-Backbone interact. energy: 0.501 local terms energy: -159.427920 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -523.610327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.753694 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.076 local terms energy: -146.234135 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -42.617 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -522.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614158 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.454 local terms energy: -153.881526 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -505.398480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.398480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636760 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.372 local terms energy: -144.317324 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -476.605041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.605041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.761779 (E_RNA) where: Base-Base interactions energy: -338.488 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.375 local terms energy: -137.898326 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -439.869249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.869249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.116008 (E_RNA) where: Base-Base interactions energy: -312.222 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.189 local terms energy: -128.082870 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -32.941 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: 105 Temperature: 1.350000 Total energy: -411.630218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.630218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204290 (E_RNA) where: Base-Base interactions energy: -287.442 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.409 local terms energy: -126.353775 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -543.351262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508765 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.923 local terms energy: -158.361952 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -41.671 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -543.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732642 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.010 local terms energy: -145.923299 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -34.760 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -537.289665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.339529 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.096 local terms energy: -166.576302 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -526.718033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.718033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997491 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.918 local terms energy: -146.663203 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -513.023107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.023107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134062 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -148.862 Base-Backbone interact. energy: 1.117 local terms energy: -161.496895 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -44.643 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -513.335720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.335720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.685097 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -150.021 Base-Backbone interact. energy: -1.156 local terms energy: -145.998317 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -496.911013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133486 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.137 local terms energy: -139.366882 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -487.559825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.559825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961097 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.898 local terms energy: -133.006916 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.428 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -433.312038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.312038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.299727 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.311 local terms energy: -129.203284 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 4.988 (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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -444.148137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.148137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.483560 (E_RNA) where: Base-Base interactions energy: -337.259 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.106 local terms energy: -107.118209 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -37.314 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -560.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459615 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.497 local terms energy: -161.473211 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -542.856178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940702 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.346 local terms energy: -152.085112 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -38.036 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -532.020366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.400316 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.153 local terms energy: -152.701031 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -45.432 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -509.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.024139 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.097 local terms energy: -154.501276 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -39.306 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -500.223118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.223118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.835244 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -152.317 Base-Backbone interact. energy: 1.296 local terms energy: -142.938150 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -501.187798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.187798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.307527 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.191 local terms energy: -127.062098 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -40.563 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -498.355116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.355116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.575693 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.424 local terms energy: -145.895491 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -483.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.155734 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.115 local terms energy: -132.634902 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -42.020 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -475.737373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.798527 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.754 local terms energy: -139.457431 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -440.551276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.551276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.745678 (E_RNA) where: Base-Base interactions energy: -324.719 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.321 local terms energy: -115.705029 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -33.774 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -557.869325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993780 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.433 local terms energy: -159.810486 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -534.262173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.538901 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.989 local terms energy: -152.515685 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -525.863948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.916037 (E_RNA) where: Base-Base interactions energy: -372.232 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.053 local terms energy: -153.631264 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -521.202517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.435626 (E_RNA) where: Base-Base interactions energy: -382.061 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.401 local terms energy: -138.973925 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.818 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -514.799576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.799576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052828 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.240 local terms energy: -142.398853 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -515.843805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.843805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.176655 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -152.571 Base-Backbone interact. energy: -1.435 local terms energy: -133.764708 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -488.199711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.719169 (E_RNA) where: Base-Base interactions energy: -347.148 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.105 local terms energy: -141.465968 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -478.205802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.205802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269055 (E_RNA) where: Base-Base interactions energy: -342.645 where: short stacking energy: -142.796 Base-Backbone interact. energy: 1.136 local terms energy: -136.760641 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -39.515 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -448.810957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.260445 (E_RNA) where: Base-Base interactions energy: -310.499 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.003 local terms energy: -140.758513 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -462.921113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.999376 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.098 local terms energy: -122.097443 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.084 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: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -556.861842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.861842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919262 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -166.838 Base-Backbone interact. energy: 0.118 local terms energy: -154.517181 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -550.012431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.012431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168972 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.521 local terms energy: -155.493332 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -39.152 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -537.429497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.429497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587828 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.062 local terms energy: -158.269352 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -45.300 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -537.411588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.621637 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.758 local terms energy: -153.592954 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -42.646 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -525.502267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564774 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.093 local terms energy: -152.291507 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -39.936 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -524.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.810420 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -143.146 Base-Backbone interact. energy: -1.633 local terms energy: -151.460343 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -38.219 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -483.050894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.050894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236889 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -141.701 Base-Backbone interact. energy: 0.050 local terms energy: -150.584208 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -38.202 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -484.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.598587 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.211 local terms energy: -133.816276 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -482.044993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354017 (E_RNA) where: Base-Base interactions energy: -342.081 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.122 local terms energy: -140.151807 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -43.132 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -457.456055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.695523 (E_RNA) where: Base-Base interactions energy: -321.212 where: short stacking energy: -138.204 Base-Backbone interact. energy: 0.651 local terms energy: -137.134827 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.688 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -550.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.966180 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -164.163 Base-Backbone interact. energy: -1.697 local terms energy: -164.941211 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.618 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: 110 Temperature: 0.950000 Total energy: -537.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.953432 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.381 local terms energy: -137.743148 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -534.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248472 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -153.926 Base-Backbone interact. energy: 1.239 local terms energy: -155.146391 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -523.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.873286 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -159.184 Base-Backbone interact. energy: -1.553 local terms energy: -143.539784 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -521.930190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.930190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166342 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.594 local terms energy: -150.754511 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.506 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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -494.608223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.642255 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -144.598 Base-Backbone interact. energy: -1.190 local terms energy: -137.986675 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -41.198 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -489.268894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.192162 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -142.407 Base-Backbone interact. energy: 0.197 local terms energy: -139.561983 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.191 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -493.551116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.893722 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.042 local terms energy: -137.400796 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -451.477465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.973664 (E_RNA) where: Base-Base interactions energy: -323.668 where: short stacking energy: -134.538 Base-Backbone interact. energy: 1.780 local terms energy: -130.085702 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -461.622224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.622224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.029859 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.274 local terms energy: -129.798767 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -36.382 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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -544.550343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652072 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.138 local terms energy: -157.439478 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -537.307731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728611 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -162.735 Base-Backbone interact. energy: 0.522 local terms energy: -145.292567 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -527.998839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.998839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009333 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.361 local terms energy: -142.971165 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -529.396481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.569739 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.400 local terms energy: -151.342845 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -515.271604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493775 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.434 local terms energy: -152.166338 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -490.083216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.083216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305940 (E_RNA) where: Base-Base interactions energy: -350.565 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.090 local terms energy: -139.650542 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -491.377485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.377485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.475841 (E_RNA) where: Base-Base interactions energy: -350.252 where: short stacking energy: -153.877 Base-Backbone interact. energy: 2.173 local terms energy: -143.396530 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -481.318040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.682832 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.033 local terms energy: -136.604979 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.253 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -458.264979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.415883 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.251 local terms energy: -123.272963 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -29.588 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -471.175549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.175549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516732 (E_RNA) where: Base-Base interactions energy: -345.051 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.980 local terms energy: -125.485289 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -34.505 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: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -546.497176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631792 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.573 local terms energy: -161.598858 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.910 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: 112 Temperature: 0.950000 Total energy: -550.284909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324598 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.951 local terms energy: -150.080205 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -541.391769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533795 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.401 local terms energy: -151.368125 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -520.264089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482976 (E_RNA) where: Base-Base interactions energy: -372.328 where: short stacking energy: -144.150 Base-Backbone interact. energy: -1.848 local terms energy: -146.306746 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -37.394 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -511.457106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487626 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.083 local terms energy: -137.733458 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -42.861 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -511.342360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.342360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.646159 (E_RNA) where: Base-Base interactions energy: -357.786 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.851 local terms energy: -153.009121 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.296 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -505.142866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.142866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640942 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.320 local terms energy: -145.349637 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -488.520384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.520384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.781668 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.295 local terms energy: -133.458626 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -435.832256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.832256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184202 (E_RNA) where: Base-Base interactions energy: -311.419 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.896 local terms energy: -127.869495 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -424.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.227824 (E_RNA) where: Base-Base interactions energy: -296.437 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.680 local terms energy: -128.110670 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -550.967787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248776 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.205 local terms energy: -158.543322 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -42.120 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -548.533338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736328 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.917 local terms energy: -146.614779 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -537.900155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.900155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181610 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.189 local terms energy: -157.115275 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -513.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.824317 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.826 local terms energy: -143.098503 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -519.356115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.646278 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.039 local terms energy: -142.964870 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.292 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -501.376872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.477856 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.887 local terms energy: -141.776425 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -41.145 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -488.760833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.074768 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.424 local terms energy: -129.340938 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -440.143850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.143850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.652549 (E_RNA) where: Base-Base interactions energy: -319.166 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.637 local terms energy: -123.848785 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -487.403139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.403139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.576994 (E_RNA) where: Base-Base interactions energy: -356.918 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.703 local terms energy: -129.955758 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -413.750784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.750784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.420718 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -112.653 Base-Backbone interact. energy: -1.450 local terms energy: -112.617156 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -554.823778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.823778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938171 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.612 local terms energy: -161.883794 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -42.105 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -543.087175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115247 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.081 local terms energy: -155.361202 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -525.509657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834605 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.835 local terms energy: -149.996907 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -520.209770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551081 (E_RNA) where: Base-Base interactions energy: -376.581 where: short stacking energy: -155.118 Base-Backbone interact. energy: -1.550 local terms energy: -142.420689 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -523.319211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.319211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594069 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.269 local terms energy: -140.899523 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -508.356432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612653 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.245 local terms energy: -135.846882 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.402 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -446.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290775 (E_RNA) where: Base-Base interactions energy: -326.513 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.263 local terms energy: -124.514344 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -478.985138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983599 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -144.498 Base-Backbone interact. energy: -1.373 local terms energy: -139.638239 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -43.852 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -477.640720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.640720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.853116 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -139.188 Base-Backbone interact. energy: 1.041 local terms energy: -138.872745 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -457.042254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.488814 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -143.809 Base-Backbone interact. energy: -1.385 local terms energy: -126.108305 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -45.450 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -561.745216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832944 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -166.909 Base-Backbone interact. energy: 0.003 local terms energy: -158.645008 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -40.364 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -537.413055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560271 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.389 local terms energy: -162.056288 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -537.880375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.880375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946559 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -156.259 Base-Backbone interact. energy: -1.015 local terms energy: -153.006450 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -530.252187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479051 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.259 local terms energy: -154.070366 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -529.324186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.324186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361975 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.530 local terms energy: -149.751939 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -510.338834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.338834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514706 (E_RNA) where: Base-Base interactions energy: -365.613 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.056 local terms energy: -144.845870 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -467.477238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.477238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.467076 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.339 local terms energy: -129.925956 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -472.370935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674697 (E_RNA) where: Base-Base interactions energy: -342.948 where: short stacking energy: -149.763 Base-Backbone interact. energy: 0.115 local terms energy: -129.842008 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -40.915 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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -463.310316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.310316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408715 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -136.635 Base-Backbone interact. energy: 1.229 local terms energy: -131.168299 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -34.572 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: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -432.557656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.557656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.420706 (E_RNA) where: Base-Base interactions energy: -297.919 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.096 local terms energy: -135.406279 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -560.016898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046121 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.146 local terms energy: -160.018285 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -535.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.225063 (E_RNA) where: Base-Base interactions energy: -378.847 where: short stacking energy: -167.517 Base-Backbone interact. energy: -1.277 local terms energy: -156.101714 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -538.405001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521238 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.390 local terms energy: -152.843079 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -536.049436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.049436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326414 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.834 local terms energy: -152.000054 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -512.327287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610186 (E_RNA) where: Base-Base interactions energy: -372.741 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.068 local terms energy: -139.800691 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -526.945848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047188 (E_RNA) where: Base-Base interactions energy: -373.218 where: short stacking energy: -152.202 Base-Backbone interact. energy: -1.120 local terms energy: -152.709333 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -44.614 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -486.479207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.479207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.968021 (E_RNA) where: Base-Base interactions energy: -348.633 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.179 local terms energy: -140.156062 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -479.167581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.167581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.656014 (E_RNA) where: Base-Base interactions energy: -344.379 where: short stacking energy: -120.831 Base-Backbone interact. energy: 0.791 local terms energy: -138.068261 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -478.781017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.157560 (E_RNA) where: Base-Base interactions energy: -340.591 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.067 local terms energy: -138.500316 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -477.475969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.475969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874145 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -136.680 Base-Backbone interact. energy: 0.161 local terms energy: -126.791894 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -555.836894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001059 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.561 local terms energy: -155.587564 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -545.355275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.706712 (E_RNA) where: Base-Base interactions energy: -387.178 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.371 local terms energy: -158.157778 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -44.685 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -540.178144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317724 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.366 local terms energy: -161.630457 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -524.479418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.821780 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.580 local terms energy: -155.281379 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -507.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931971 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -166.244 Base-Backbone interact. energy: -1.077 local terms energy: -145.679480 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -44.091 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: 117 Temperature: 1.150000 Total energy: -504.187860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.187860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.308712 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.146 local terms energy: -153.515692 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -519.702509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.927630 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.768 local terms energy: -151.480896 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -447.264593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.264593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.772435 (E_RNA) where: Base-Base interactions energy: -337.692 where: short stacking energy: -120.996 Base-Backbone interact. energy: -1.203 local terms energy: -110.877839 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -480.378942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.378942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.548594 (E_RNA) where: Base-Base interactions energy: -349.008 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.351 local terms energy: -131.189558 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -444.372071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.372071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.931269 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.087 local terms energy: -118.012941 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -557.832018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.832018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084297 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -171.578 Base-Backbone interact. energy: -1.318 local terms energy: -166.241631 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -541.504370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.504370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882498 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.439 local terms energy: -147.764673 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -536.434745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489100 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.157 local terms energy: -145.884653 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -521.240610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.408717 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.312 local terms energy: -151.803617 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -512.060747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.060747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.190849 (E_RNA) where: Base-Base interactions energy: -366.296 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.247 local terms energy: -145.648195 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -504.298693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.611309 (E_RNA) where: Base-Base interactions energy: -360.492 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.203 local terms energy: -143.916247 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.740 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -508.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019795 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.385 local terms energy: -138.856734 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -478.616978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.089077 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.811 local terms energy: -129.152417 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.119 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: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -476.048579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.706191 (E_RNA) where: Base-Base interactions energy: -353.262 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.926 local terms energy: -122.518630 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -468.375287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.375287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.579576 (E_RNA) where: Base-Base interactions energy: -338.890 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.737 local terms energy: -128.952083 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -556.579422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744828 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.382 local terms energy: -149.948622 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.610 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -548.156658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.156658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293601 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.885 local terms energy: -156.263527 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -554.002707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120883 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.717 local terms energy: -158.682373 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -541.287134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469120 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.858 local terms energy: -156.241258 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -41.595 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -503.520966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.520966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073475 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.223 local terms energy: -144.040095 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -506.511224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.511224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.805446 (E_RNA) where: Base-Base interactions energy: -366.004 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.248 local terms energy: -140.553225 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -494.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.401821 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.720 local terms energy: -122.136880 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -470.089335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692877 (E_RNA) where: Base-Base interactions energy: -334.675 where: short stacking energy: -140.727 Base-Backbone interact. energy: 1.487 local terms energy: -137.504695 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -486.695221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.695221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.457549 (E_RNA) where: Base-Base interactions energy: -345.885 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.194 local terms energy: -141.378204 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -40.277 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -413.871056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.871056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.790484 (E_RNA) where: Base-Base interactions energy: -302.208 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.432 local terms energy: -112.150121 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -556.656786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799522 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -165.232 Base-Backbone interact. energy: 1.330 local terms energy: -154.942890 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -553.735493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863074 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.117 local terms energy: -157.881958 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -533.825290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931776 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.920 local terms energy: -145.434854 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -535.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.965502 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.369 local terms energy: -147.436257 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -38.110 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -517.360961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.402647 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.493 local terms energy: -140.231272 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.071 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -511.471139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.471139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584404 (E_RNA) where: Base-Base interactions energy: -368.858 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.181 local terms energy: -142.546084 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -483.267662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.722414 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.677 local terms energy: -143.932818 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -482.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195372 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -155.056 Base-Backbone interact. energy: -1.497 local terms energy: -133.032404 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -41.045 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -434.530450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.530450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.999280 (E_RNA) where: Base-Base interactions energy: -308.300 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.643 local terms energy: -127.056798 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.469 (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: 120 Temperature: 1.350000 Total energy: -423.598573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.598573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.965855 (E_RNA) where: Base-Base interactions energy: -293.868 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.192 local terms energy: -130.906791 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -553.270083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565010 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.639 local terms energy: -156.824209 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -542.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.106275 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.379 local terms energy: -161.716605 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -535.106154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.106154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266177 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.368 local terms energy: -148.615678 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -44.529 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -530.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599719 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.308 local terms energy: -159.419690 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -524.098744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155108 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.184 local terms energy: -154.897930 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -493.731788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860721 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -144.409 Base-Backbone interact. energy: 0.029 local terms energy: -133.036978 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -496.485588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.485588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565567 (E_RNA) where: Base-Base interactions energy: -357.092 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.541 local terms energy: -138.932901 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -41.348 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -475.876829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.315836 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.359 local terms energy: -131.426782 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -456.080181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.080181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.296897 (E_RNA) where: Base-Base interactions energy: -329.688 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.883 local terms energy: -125.725600 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -39.293 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -454.990145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.681557 (E_RNA) where: Base-Base interactions energy: -341.842 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.080 local terms energy: -115.759790 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -563.435082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624618 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.276 local terms energy: -164.267016 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -552.585744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.585744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.663486 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.261 local terms energy: -152.239458 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -540.901944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092957 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -169.243 Base-Backbone interact. energy: -1.146 local terms energy: -165.165213 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -529.541189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.541189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651023 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.537 local terms energy: -144.940600 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -514.351475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561982 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.217 local terms energy: -135.468681 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -33.319 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.097362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171683 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.739 local terms energy: -147.689005 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.991 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: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -512.472494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.472494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.571327 (E_RNA) where: Base-Base interactions energy: -361.369 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.052 local terms energy: -151.151114 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -479.728832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.728832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.992900 (E_RNA) where: Base-Base interactions energy: -344.986 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.316 local terms energy: -134.690394 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -463.305123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.305123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762779 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -130.451 Base-Backbone interact. energy: 0.640 local terms energy: -121.901420 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 3.458 (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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -432.875455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.514418 (E_RNA) where: Base-Base interactions energy: -301.233 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.071 local terms energy: -134.209664 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -545.932085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018281 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -154.174 Base-Backbone interact. energy: 0.127 local terms energy: -160.215427 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -41.847 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: 123 Temperature: 0.950000 Total energy: -537.000103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.198598 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -168.461 Base-Backbone interact. energy: 0.949 local terms energy: -149.350093 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -533.919942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.919942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.254478 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -154.514 Base-Backbone interact. energy: -1.076 local terms energy: -154.025689 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -525.830897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.932646 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.080 local terms energy: -136.845556 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -523.224560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.224560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611232 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -150.426 Base-Backbone interact. energy: -1.051 local terms energy: -153.190725 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -37.696 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -514.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.534281 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -162.910 Base-Backbone interact. energy: 0.164 local terms energy: -141.419452 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -43.043 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -481.041049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.041049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.348744 (E_RNA) where: Base-Base interactions energy: -348.112 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.426 local terms energy: -132.811255 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -478.913743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.913743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571829 (E_RNA) where: Base-Base interactions energy: -353.518 where: short stacking energy: -134.985 Base-Backbone interact. energy: 0.942 local terms energy: -128.996505 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -28.938 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -484.232318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.364862 (E_RNA) where: Base-Base interactions energy: -348.973 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.942 local terms energy: -134.449628 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -37.914 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -445.611111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.611111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.767525 (E_RNA) where: Base-Base interactions energy: -325.215 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.357 local terms energy: -120.195346 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -33.864 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -551.830547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.830547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154512 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.730 local terms energy: -160.295830 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -43.782 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: 124 Temperature: 0.950000 Total energy: -548.814574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022823 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.074 local terms energy: -150.205846 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -534.294299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.294299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394922 (E_RNA) where: Base-Base interactions energy: -379.524 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.865 local terms energy: -154.006023 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -531.288610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.288610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431925 (E_RNA) where: Base-Base interactions energy: -379.581 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.136 local terms energy: -151.714918 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -40.532 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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -522.868292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.868292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.917515 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.535 local terms energy: -148.085073 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.226 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -516.267553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.267553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.314697 (E_RNA) where: Base-Base interactions energy: -357.073 where: short stacking energy: -155.150 Base-Backbone interact. energy: 0.215 local terms energy: -159.456312 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -41.149 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -474.047236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.047236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190011 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.207 local terms energy: -129.506268 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -484.830397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.196779 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.105 local terms energy: -140.178319 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -444.754637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.754637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.639851 (E_RNA) where: Base-Base interactions energy: -315.028 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.582 local terms energy: -130.029715 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -37.830 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -440.324729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.324729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.713311 (E_RNA) where: Base-Base interactions energy: -312.944 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.624 local terms energy: -127.145431 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -543.559459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.559459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837608 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.806 local terms energy: -150.024890 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.841 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -551.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.415873 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -157.226 Base-Backbone interact. energy: 0.493 local terms energy: -161.758265 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -529.182560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454521 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.232 local terms energy: -145.005140 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -41.813 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -528.008917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043259 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.569 local terms energy: -151.881317 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -40.670 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -516.505795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.505795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719245 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -155.127 Base-Backbone interact. energy: 1.390 local terms energy: -151.251010 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -524.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.066292 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.451 local terms energy: -151.387644 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -41.720 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: 125 Temperature: 1.200000 Total energy: -477.920278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.920278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.225694 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.356 local terms energy: -125.048268 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -474.499429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.499429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.798116 (E_RNA) where: Base-Base interactions energy: -353.051 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.878 local terms energy: -120.868874 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -37.160 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -446.782380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.782380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.246069 (E_RNA) where: Base-Base interactions energy: -313.292 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.358 local terms energy: -133.596324 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -454.234153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.247502 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.849 local terms energy: -131.038469 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -548.689133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785888 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.464 local terms energy: -152.331906 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -544.784305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838680 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.342 local terms energy: -152.158394 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -531.092474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.092474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291788 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -151.855 Base-Backbone interact. energy: -1.922 local terms energy: -144.140786 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -520.744739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908626 (E_RNA) where: Base-Base interactions energy: -362.209 where: short stacking energy: -157.185 Base-Backbone interact. energy: -1.532 local terms energy: -157.167931 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -522.842294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.842294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132182 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.665 local terms energy: -146.508819 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.434 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -519.180304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.537028 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.016 local terms energy: -140.104202 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -502.212025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.415268 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -158.454 Base-Backbone interact. energy: -1.640 local terms energy: -141.065024 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -38.682 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: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -475.904494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.904494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300831 (E_RNA) where: Base-Base interactions energy: -331.413 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.054 local terms energy: -144.833026 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -45.967 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -461.561989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.561989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.926830 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.393 local terms energy: -141.532343 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -466.880942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.880942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.969240 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.715 local terms energy: -118.856197 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.564 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -552.124523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.217868 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.100 local terms energy: -159.434836 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -549.486938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592443 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.124 local terms energy: -157.527910 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -42.637 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -532.581829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.027089 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -156.080 Base-Backbone interact. energy: -1.493 local terms energy: -143.246304 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -525.546871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672024 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -168.796 Base-Backbone interact. energy: -1.127 local terms energy: -145.592021 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -528.724110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.724110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775663 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.114 local terms energy: -156.535664 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -45.093 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -486.359951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.359951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.749002 (E_RNA) where: Base-Base interactions energy: -348.161 where: short stacking energy: -149.225 Base-Backbone interact. energy: 0.998 local terms energy: -139.585359 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -495.707007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.707007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023531 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.455 local terms energy: -150.028440 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -478.734179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.734179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.024023 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.203 local terms energy: -138.158670 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.853 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -478.926468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.926468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.201231 (E_RNA) where: Base-Base interactions energy: -349.155 where: short stacking energy: -142.348 Base-Backbone interact. energy: -1.600 local terms energy: -128.445930 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -408.022963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.022963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.866113 (E_RNA) where: Base-Base interactions energy: -288.738 where: short stacking energy: -116.486 Base-Backbone interact. energy: 0.393 local terms energy: -121.520516 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -547.382133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.546271 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.521 local terms energy: -154.714449 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -541.979802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046406 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.200 local terms energy: -144.353765 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -40.935 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -549.101376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165726 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.861 local terms energy: -156.259205 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -41.977 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: 128 Temperature: 1.050000 Total energy: -527.029579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.029579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303624 (E_RNA) where: Base-Base interactions energy: -372.567 where: short stacking energy: -156.059 Base-Backbone interact. energy: -1.058 local terms energy: -153.679031 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.163 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -504.209726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.209726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.347631 (E_RNA) where: Base-Base interactions energy: -361.113 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.327 local terms energy: -142.908277 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -504.210858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.565316 (E_RNA) where: Base-Base interactions energy: -344.698 where: short stacking energy: -154.749 Base-Backbone interact. energy: -1.857 local terms energy: -158.010200 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.580 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -494.364271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741221 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.161 local terms energy: -146.371174 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -502.118017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424171 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.776 local terms energy: -133.089289 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -472.957028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.247684 (E_RNA) where: Base-Base interactions energy: -337.175 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.746 local terms energy: -135.326435 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -433.116903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.116903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.992138 (E_RNA) where: Base-Base interactions energy: -310.622 where: short stacking energy: -128.626 Base-Backbone interact. energy: 0.094 local terms energy: -123.464155 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -546.930014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015231 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.377 local terms energy: -153.825182 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.945 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -549.403464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490412 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.180 local terms energy: -164.441925 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -38.867 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: 129 Temperature: 1.000000 Total energy: -533.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001809 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.784 local terms energy: -154.931486 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -521.507389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.850282 (E_RNA) where: Base-Base interactions energy: -368.202 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.145 local terms energy: -153.502852 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -517.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152736 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.379 local terms energy: -145.208724 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -506.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571767 (E_RNA) where: Base-Base interactions energy: -367.138 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.749 local terms energy: -139.684922 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -502.068539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908177 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.634 local terms energy: -148.198196 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -478.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438300 (E_RNA) where: Base-Base interactions energy: -330.270 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.006 local terms energy: -150.162545 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -470.235014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.235014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.634918 (E_RNA) where: Base-Base interactions energy: -338.676 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.489 local terms energy: -131.469565 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -432.436490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.436490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.109531 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.457 local terms energy: -115.891104 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -556.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658662 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.772 local terms energy: -160.591139 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -550.202427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.202427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378018 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.825 local terms energy: -150.479724 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -40.430 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: 130 Temperature: 1.000000 Total energy: -545.045123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.200014 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -160.449 Base-Backbone interact. energy: -1.610 local terms energy: -156.493249 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.018 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -530.920887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.148123 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.216 local terms energy: -150.347133 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -507.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200118 (E_RNA) where: Base-Base interactions energy: -361.684 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.545 local terms energy: -144.971009 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -503.533288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014945 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.361 local terms energy: -139.647851 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -493.977911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.977911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152328 (E_RNA) where: Base-Base interactions energy: -352.664 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.072 local terms energy: -141.416759 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -468.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.400647 (E_RNA) where: Base-Base interactions energy: -332.022 where: short stacking energy: -149.207 Base-Backbone interact. energy: 1.221 local terms energy: -139.599434 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -470.226145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.720150 (E_RNA) where: Base-Base interactions energy: -341.152 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.183 local terms energy: -129.385669 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -437.710496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.710496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.866675 (E_RNA) where: Base-Base interactions energy: -319.182 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.822 local terms energy: -117.862190 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -27.099 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -556.037758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.365875 (E_RNA) where: Base-Base interactions energy: -394.045 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.783 local terms energy: -161.537749 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -540.257720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.346644 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.186 local terms energy: -157.137051 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -546.881166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049716 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.999 local terms energy: -148.154287 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.989 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: 131 Temperature: 1.050000 Total energy: -542.361026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549168 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.927 local terms energy: -162.273220 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -530.190277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337885 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.294 local terms energy: -154.016433 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -44.716 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -491.098077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.098077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197576 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.152 local terms energy: -137.185426 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -42.535 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -489.411123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708559 (E_RNA) where: Base-Base interactions energy: -350.031 where: short stacking energy: -154.653 Base-Backbone interact. energy: 0.056 local terms energy: -139.733719 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -443.174704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.962949 (E_RNA) where: Base-Base interactions energy: -329.286 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.189 local terms energy: -114.487757 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -483.397375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.397375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969235 (E_RNA) where: Base-Base interactions energy: -342.435 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.426 local terms energy: -141.107662 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -41.846 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -466.070316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.070316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.170399 (E_RNA) where: Base-Base interactions energy: -347.481 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.726 local terms energy: -117.963258 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -557.171477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.171477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385457 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.309 local terms energy: -158.267991 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -548.815253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003141 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.100 local terms energy: -155.044832 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -533.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699425 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.342 local terms energy: -148.358521 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -536.544647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643575 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.934 local terms energy: -143.031896 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -525.115036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.207504 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.131 local terms energy: -150.613640 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -506.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368927 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -157.268 Base-Backbone interact. energy: 0.153 local terms energy: -142.939128 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -38.699 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -463.722516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.722516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.768507 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -135.356 Base-Backbone interact. energy: 0.323 local terms energy: -136.721683 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -479.849492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.849492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.991051 (E_RNA) where: Base-Base interactions energy: -346.241 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.547 local terms energy: -133.203125 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -38.602 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -473.193188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.193188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.516073 (E_RNA) where: Base-Base interactions energy: -347.358 where: short stacking energy: -145.129 Base-Backbone interact. energy: 0.620 local terms energy: -126.777202 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -37.672 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -450.406725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.406725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.608069 (E_RNA) where: Base-Base interactions energy: -320.971 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.742 local terms energy: -128.895331 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -34.033 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -553.354430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663317 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.620 local terms energy: -160.294696 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.419 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: 133 Temperature: 0.950000 Total energy: -546.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222207 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.207 local terms energy: -149.951545 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -540.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626255 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -158.769 Base-Backbone interact. energy: -2.365 local terms energy: -145.262685 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -42.677 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -518.245650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.245650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499556 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -152.604 Base-Backbone interact. energy: -1.385 local terms energy: -148.125104 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -520.375408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.375408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.903125 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -153.188 Base-Backbone interact. energy: 0.378 local terms energy: -152.587337 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -509.985738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.985738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252686 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.463 local terms energy: -146.373220 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -489.024705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.024705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.317480 (E_RNA) where: Base-Base interactions energy: -344.198 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.575 local terms energy: -144.544558 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -435.314144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.314144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.268805 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.138 local terms energy: -127.806621 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.722 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -476.867329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.867329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.458370 (E_RNA) where: Base-Base interactions energy: -349.034 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.466 local terms energy: -127.957591 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -422.651066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.651066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.875181 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.300 local terms energy: -113.046785 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -26.575 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: 134 Temperature: 0.900000 Total energy: -567.433440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641205 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.157 local terms energy: -161.936280 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -545.626063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711300 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.617 local terms energy: -159.637711 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -40.369 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -538.401758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.401758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557823 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.524 local terms energy: -146.011757 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -524.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.586078 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -154.283 Base-Backbone interact. energy: -1.155 local terms energy: -136.179764 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -43.658 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -516.434801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995480 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.292 local terms energy: -132.933001 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -522.599597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804515 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -146.943 Base-Backbone interact. energy: -1.555 local terms energy: -141.343126 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -485.034041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.668668 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.070 local terms energy: -143.514837 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -460.005804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098092 (E_RNA) where: Base-Base interactions energy: -333.466 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.082 local terms energy: -126.549821 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -37.515 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -476.954230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.954230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164532 (E_RNA) where: Base-Base interactions energy: -332.280 where: short stacking energy: -135.137 Base-Backbone interact. energy: -1.118 local terms energy: -143.766785 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -41.198 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -433.570721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.570721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.302811 (E_RNA) where: Base-Base interactions energy: -311.804 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.154 local terms energy: -122.344408 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -557.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119573 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.391 local terms energy: -150.524481 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -42.860 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -544.941454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067015 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.836 local terms energy: -161.923662 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -541.443959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666742 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.094 local terms energy: -141.656353 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.900 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: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -520.441146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.441146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.588954 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.074 local terms energy: -146.576409 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -510.657402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.057628 (E_RNA) where: Base-Base interactions energy: -366.252 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.558 local terms energy: -144.247569 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -519.148233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.335140 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -148.940 Base-Backbone interact. energy: -2.099 local terms energy: -149.550376 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -475.155266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.155266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.547911 (E_RNA) where: Base-Base interactions energy: -341.368 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.210 local terms energy: -133.969996 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -474.597713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.597713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.889781 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.092 local terms energy: -135.956225 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -40.165 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -463.994536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.994536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.980147 (E_RNA) where: Base-Base interactions energy: -333.990 where: short stacking energy: -139.554 Base-Backbone interact. energy: 1.419 local terms energy: -132.408439 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -420.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.195991 (E_RNA) where: Base-Base interactions energy: -300.797 where: short stacking energy: -125.311 Base-Backbone interact. energy: 0.508 local terms energy: -122.906523 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -565.336320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372727 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.449 local terms energy: -150.153182 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -45.877 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: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -550.549204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.868173 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.585 local terms energy: -154.365100 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -536.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526518 (E_RNA) where: Base-Base interactions energy: -383.072 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.615 local terms energy: -152.839005 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -42.238 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -518.747318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.747318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913669 (E_RNA) where: Base-Base interactions energy: -365.022 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.502 local terms energy: -153.389491 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -526.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840561 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -162.801 Base-Backbone interact. energy: -2.146 local terms energy: -138.303875 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -44.048 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -500.309038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.767603 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -150.347 Base-Backbone interact. energy: 0.235 local terms energy: -139.915846 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -494.464508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.464508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.760638 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.112 local terms energy: -138.946577 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -475.364686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.364686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909706 (E_RNA) where: Base-Base interactions energy: -331.025 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.426 local terms energy: -144.458854 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -470.496462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.496462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.941373 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.396 local terms energy: -128.488702 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -435.606185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.606185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.228469 (E_RNA) where: Base-Base interactions energy: -305.960 where: short stacking energy: -132.641 Base-Backbone interact. energy: 0.950 local terms energy: -131.218911 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -34.067 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -556.884736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.016257 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.998 local terms energy: -155.318556 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -549.384328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600146 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.942 local terms energy: -160.302604 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.648 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: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -537.419509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540340 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.276 local terms energy: -146.796813 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -531.601130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695695 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.988 local terms energy: -145.862227 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -511.762934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941941 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.108 local terms energy: -147.461933 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -42.579 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -515.383902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.383902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603109 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.660 local terms energy: -141.280544 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -35.490 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -496.041258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.652673 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.457 local terms energy: -141.602162 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -442.941162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.941162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.284541 (E_RNA) where: Base-Base interactions energy: -324.573 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.217 local terms energy: -118.493785 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -462.495617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.495617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957240 (E_RNA) where: Base-Base interactions energy: -327.374 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.230 local terms energy: -135.352957 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -36.995 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -465.917674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117161 (E_RNA) where: Base-Base interactions energy: -342.452 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.414 local terms energy: -123.251744 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.001 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -551.089949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302493 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.351 local terms energy: -154.556058 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -42.648 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -542.522374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.522374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591564 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.237 local terms energy: -149.033123 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -543.491653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.491653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567378 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.741 local terms energy: -141.545136 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -536.352823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430273 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -158.964 Base-Backbone interact. energy: 1.249 local terms energy: -147.157597 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -40.344 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: 138 Temperature: 1.100000 Total energy: -520.659672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.790272 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -145.941 Base-Backbone interact. energy: 1.377 local terms energy: -150.010289 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -521.257159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392107 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.775 local terms energy: -132.919018 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -497.720170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.032386 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -156.773 Base-Backbone interact. energy: -1.411 local terms energy: -134.879007 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.737 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -468.231097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.231097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.068518 (E_RNA) where: Base-Base interactions energy: -332.904 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.750 local terms energy: -135.415108 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -37.559 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -467.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.264155 (E_RNA) where: Base-Base interactions energy: -348.538 where: short stacking energy: -145.108 Base-Backbone interact. energy: -1.089 local terms energy: -118.636588 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -444.287239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.287239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301180 (E_RNA) where: Base-Base interactions energy: -328.279 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.363 local terms energy: -116.659114 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -560.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526254 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.778 local terms energy: -152.662989 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.086 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: 139 Temperature: 0.950000 Total energy: -549.695006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.801737 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -159.963 Base-Backbone interact. energy: -1.144 local terms energy: -151.237794 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -542.848678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.848678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885255 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.314 local terms energy: -155.336728 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -44.932 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -524.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045105 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -149.563 Base-Backbone interact. energy: -2.026 local terms energy: -145.142897 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -35.964 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -525.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304016 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -158.711 Base-Backbone interact. energy: 0.244 local terms energy: -150.574945 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -40.642 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -506.684231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817090 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.059 local terms energy: -138.834346 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -42.489 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -481.810705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.851930 (E_RNA) where: Base-Base interactions energy: -352.053 where: short stacking energy: -144.656 Base-Backbone interact. energy: 0.159 local terms energy: -130.957851 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -490.610746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.610746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.906889 (E_RNA) where: Base-Base interactions energy: -356.550 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.172 local terms energy: -134.184488 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -42.063 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: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -482.342656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.342656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.618843 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -156.209 Base-Backbone interact. energy: -1.094 local terms energy: -129.180673 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -423.277719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.277719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.747217 (E_RNA) where: Base-Base interactions energy: -297.529 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.693 local terms energy: -127.524705 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 2.469 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -561.656749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831765 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.236 local terms energy: -156.523331 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -41.972 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -547.388129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.388129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617056 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.441 local terms energy: -154.213541 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -527.214986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.668253 (E_RNA) where: Base-Base interactions energy: -375.908 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.867 local terms energy: -150.893738 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -525.403043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455460 (E_RNA) where: Base-Base interactions energy: -368.924 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.409 local terms energy: -156.122589 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -518.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.096372 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.215 local terms energy: -141.763483 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -41.661 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -506.862269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914123 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -165.384 Base-Backbone interact. energy: -1.020 local terms energy: -146.148319 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -47.311 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: 140 Temperature: 1.200000 Total energy: -513.313063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.313063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.703606 (E_RNA) where: Base-Base interactions energy: -355.649 where: short stacking energy: -160.802 Base-Backbone interact. energy: -1.106 local terms energy: -156.948760 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -475.895054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.016715 (E_RNA) where: Base-Base interactions energy: -336.608 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.012 local terms energy: -139.397051 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -434.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.342634 (E_RNA) where: Base-Base interactions energy: -309.396 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.881 local terms energy: -126.065330 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -403.757755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.655673 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -120.970 Base-Backbone interact. energy: -1.034 local terms energy: -98.023505 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -556.215217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391154 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.235 local terms energy: -155.937570 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -557.189884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.189884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382665 (E_RNA) where: Base-Base interactions energy: -396.172 where: short stacking energy: -159.010 Base-Backbone interact. energy: -1.197 local terms energy: -160.013015 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -42.311 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -542.132800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257247 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -149.323 Base-Backbone interact. energy: 0.604 local terms energy: -152.630770 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -35.266 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -528.106941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.106941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.478657 (E_RNA) where: Base-Base interactions energy: -379.765 where: short stacking energy: -154.654 Base-Backbone interact. energy: -1.482 local terms energy: -147.232114 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -521.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720167 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -152.209 Base-Backbone interact. energy: -1.108 local terms energy: -145.831337 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -511.691384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179827 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -150.646 Base-Backbone interact. energy: 0.390 local terms energy: -151.607844 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -483.568420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.568420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.685239 (E_RNA) where: Base-Base interactions energy: -348.515 where: short stacking energy: -149.623 Base-Backbone interact. energy: -1.055 local terms energy: -134.115086 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -486.312392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.312392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622202 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -160.492 Base-Backbone interact. energy: 3.832 local terms energy: -134.012000 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -462.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258244 (E_RNA) where: Base-Base interactions energy: -324.614 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.238 local terms energy: -137.406359 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -36.215 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -412.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.312850 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.719 local terms energy: -116.290361 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -23.649 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -558.006347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194208 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.833 local terms energy: -162.519432 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -545.724402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016469 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -162.465 Base-Backbone interact. energy: 0.373 local terms energy: -157.893704 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -530.437122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688708 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.276 local terms energy: -149.874385 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -526.715481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.715481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.812696 (E_RNA) where: Base-Base interactions energy: -371.229 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.398 local terms energy: -155.184965 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -524.045288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344514 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -167.810 Base-Backbone interact. energy: -1.069 local terms energy: -163.236002 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.016 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.042712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976123 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.261 local terms energy: -146.484539 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -41.751 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.290200 (E_RNA) where: Base-Base interactions energy: -364.886 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.453 local terms energy: -139.951860 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -44.931 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -479.246673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.246673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594195 (E_RNA) where: Base-Base interactions energy: -348.150 where: short stacking energy: -132.025 Base-Backbone interact. energy: 0.970 local terms energy: -132.414498 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.830 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -468.428756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.428756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797778 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.067 local terms energy: -132.685632 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.873 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -424.288773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.288773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.096149 (E_RNA) where: Base-Base interactions energy: -314.875 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.734 local terms energy: -109.487256 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -26.998 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -558.369102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415077 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -162.498 Base-Backbone interact. energy: -1.203 local terms energy: -160.679362 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -43.718 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -535.820850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.820850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.003725 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.295 local terms energy: -149.535418 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -537.960070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222358 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -161.566 Base-Backbone interact. energy: 0.064 local terms energy: -153.379294 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -41.603 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -510.729367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.729367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863216 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.121 local terms energy: -146.710919 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -533.709635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829632 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.656 local terms energy: -149.875033 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -513.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256393 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.856 local terms energy: -138.268200 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -35.984 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: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -514.399514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804533 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.633 local terms energy: -149.156018 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -43.019 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: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -485.452822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.452822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977377 (E_RNA) where: Base-Base interactions energy: -347.491 where: short stacking energy: -135.605 Base-Backbone interact. energy: 0.579 local terms energy: -139.065586 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -479.225947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643788 (E_RNA) where: Base-Base interactions energy: -340.850 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.002 local terms energy: -139.792211 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -443.400737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.400737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.112492 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.006 local terms energy: -112.047854 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -545.854478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.854478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041853 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.374 local terms energy: -152.198329 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -39.336 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: 144 Temperature: 0.950000 Total energy: -551.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154758 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.758 local terms energy: -160.571559 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -43.935 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -524.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628906 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.887 local terms energy: -155.022627 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -44.801 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -527.718337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824961 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -153.983 Base-Backbone interact. energy: -1.145 local terms energy: -151.207289 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -522.904325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136847 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.195 local terms energy: -154.409531 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -41.668 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -498.279703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.390095 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -143.964 Base-Backbone interact. energy: 0.345 local terms energy: -152.670525 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -40.631 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -493.049943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252377 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -146.818 Base-Backbone interact. energy: 1.204 local terms energy: -138.502937 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -479.076340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.345121 (E_RNA) where: Base-Base interactions energy: -333.591 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.306 local terms energy: -145.448158 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -473.456327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.456327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.725337 (E_RNA) where: Base-Base interactions energy: -352.099 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.625 local terms energy: -121.001569 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -467.247218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.247218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.567862 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.408 local terms energy: -132.244252 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -555.718150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901286 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.652 local terms energy: -161.103910 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -546.083436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.083436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187204 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.623 local terms energy: -153.047594 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.028 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -532.467921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.467921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.513096 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.679 local terms energy: -153.683818 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -538.700446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.700446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.812075 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.667 local terms energy: -138.734816 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -525.532771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.532771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.861838 (E_RNA) where: Base-Base interactions energy: -388.553 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.235 local terms energy: -137.073865 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -43.149 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -509.379232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.595402 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.256 local terms energy: -140.471677 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -37.150 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -472.379131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.379131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422759 (E_RNA) where: Base-Base interactions energy: -340.544 where: short stacking energy: -147.692 Base-Backbone interact. energy: -1.577 local terms energy: -130.302098 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -484.341235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.534419 (E_RNA) where: Base-Base interactions energy: -346.579 where: short stacking energy: -146.999 Base-Backbone interact. energy: 0.443 local terms energy: -138.398046 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -484.070924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.070924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.396064 (E_RNA) where: Base-Base interactions energy: -354.551 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.458 local terms energy: -129.387053 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -453.929985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.929985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.314482 (E_RNA) where: Base-Base interactions energy: -324.696 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.433 local terms energy: -129.185363 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -32.669 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -551.235284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.408639 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -164.363 Base-Backbone interact. energy: 0.830 local terms energy: -158.707597 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -549.707028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.966296 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.139 local terms energy: -154.757654 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -44.227 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -532.060561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.174060 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.613 local terms energy: -158.704971 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -534.286133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.286133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006151 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -159.816 Base-Backbone interact. energy: -1.087 local terms energy: -149.505617 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -527.424189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.424189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825851 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.587 local terms energy: -144.421147 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -517.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822145 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.888 local terms energy: -144.387602 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -484.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.407877 (E_RNA) where: Base-Base interactions energy: -340.549 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.697 local terms energy: -143.161608 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -35.433 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -445.374798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.374798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203473 (E_RNA) where: Base-Base interactions energy: -309.982 where: short stacking energy: -129.422 Base-Backbone interact. energy: -0.797 local terms energy: -137.423989 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.519 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -471.773699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.150711 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -132.395 Base-Backbone interact. energy: 2.283 local terms energy: -129.673516 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -429.151182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.151182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.918365 (E_RNA) where: Base-Base interactions energy: -324.977 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.589 local terms energy: -104.352742 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -562.355129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442988 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.286 local terms energy: -157.055307 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -532.360522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.508697 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.486 local terms energy: -159.766040 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -554.134985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298002 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.489 local terms energy: -151.481439 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -519.333332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.333332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517272 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -154.993 Base-Backbone interact. energy: 1.653 local terms energy: -138.748007 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -523.357422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676257 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.779 local terms energy: -146.970232 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.152 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -509.626729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.626729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123617 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -167.064 Base-Backbone interact. energy: -1.401 local terms energy: -137.888429 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -451.910390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.910390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201041 (E_RNA) where: Base-Base interactions energy: -338.409 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.349 local terms energy: -113.442882 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -477.976479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.976479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.256803 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.169 local terms energy: -131.621017 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -458.435888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.435888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.452526 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.836 local terms energy: -116.905755 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -40.520 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: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -434.591613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.591613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.993985 (E_RNA) where: Base-Base interactions energy: -304.062 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.243 local terms energy: -130.688345 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -554.252495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427301 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.902 local terms energy: -148.088726 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.297 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -536.378760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607007 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.140 local terms energy: -152.787760 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -535.939993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.027162 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.522 local terms energy: -152.023928 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -548.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.131929 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.554 local terms energy: -156.525314 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -515.973960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.973960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065818 (E_RNA) where: Base-Base interactions energy: -370.988 where: short stacking energy: -146.702 Base-Backbone interact. energy: -1.182 local terms energy: -143.895384 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -501.805445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074788 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.014 local terms energy: -153.089522 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -490.057006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.057006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.692301 (E_RNA) where: Base-Base interactions energy: -359.215 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.840 local terms energy: -130.636336 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -443.433691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.433691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.745742 (E_RNA) where: Base-Base interactions energy: -316.173 where: short stacking energy: -128.496 Base-Backbone interact. energy: -1.290 local terms energy: -126.282955 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -474.578424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.578424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781877 (E_RNA) where: Base-Base interactions energy: -334.712 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.498 local terms energy: -139.571604 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -38.926 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -459.593787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.593787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.988291 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -137.829 Base-Backbone interact. energy: -1.705 local terms energy: -114.532900 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -34.144 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -551.961759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.049456 (E_RNA) where: Base-Base interactions energy: -391.481 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.304 local terms energy: -160.264440 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -533.599312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628599 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -164.927 Base-Backbone interact. energy: 1.148 local terms energy: -155.369689 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -525.103481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289606 (E_RNA) where: Base-Base interactions energy: -380.497 where: short stacking energy: -149.000 Base-Backbone interact. energy: -1.039 local terms energy: -143.753558 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -540.363254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561013 (E_RNA) where: Base-Base interactions energy: -386.033 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.294 local terms energy: -154.234069 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -522.933782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.933782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.187801 (E_RNA) where: Base-Base interactions energy: -373.105 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.634 local terms energy: -149.448709 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -494.716737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.716737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874295 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -148.321 Base-Backbone interact. energy: 2.346 local terms energy: -141.237560 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -37.101 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -502.835475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.835475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.162654 (E_RNA) where: Base-Base interactions energy: -350.546 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.122 local terms energy: -152.495153 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -464.900286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.900286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.894732 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -146.351 Base-Backbone interact. energy: 0.072 local terms energy: -132.743350 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -457.845102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.845102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.533823 (E_RNA) where: Base-Base interactions energy: -336.089 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.053 local terms energy: -122.392186 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -31.871 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -470.202379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.202379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291559 (E_RNA) where: Base-Base interactions energy: -335.901 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.975 local terms energy: -134.415562 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -37.035 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -539.503309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.847275 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.631 local terms energy: -155.560454 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -549.492060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727442 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -163.376 Base-Backbone interact. energy: -1.220 local terms energy: -153.424794 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -545.824942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906260 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.329 local terms energy: -154.646198 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -526.675701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788519 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.295 local terms energy: -145.095269 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -36.259 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -506.295631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.295631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.515680 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.014 local terms energy: -141.007987 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -482.577689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244525 (E_RNA) where: Base-Base interactions energy: -345.657 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.476 local terms energy: -137.111524 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -41.561 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -499.052892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223115 (E_RNA) where: Base-Base interactions energy: -353.093 where: short stacking energy: -141.687 Base-Backbone interact. energy: 0.076 local terms energy: -146.205773 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -491.157149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.157149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.210143 (E_RNA) where: Base-Base interactions energy: -349.584 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.629 local terms energy: -141.997011 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.904 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -472.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.911191 (E_RNA) where: Base-Base interactions energy: -337.078 where: short stacking energy: -136.729 Base-Backbone interact. energy: -0.237 local terms energy: -137.596770 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -417.813607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.813607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.358187 (E_RNA) where: Base-Base interactions energy: -306.774 where: short stacking energy: -127.519 Base-Backbone interact. energy: 0.096 local terms energy: -111.680381 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -547.050768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.302362 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -168.802 Base-Backbone interact. energy: -2.337 local terms energy: -170.921372 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -554.489490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664507 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.343 local terms energy: -152.970227 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -540.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628636 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -153.044 Base-Backbone interact. energy: -2.104 local terms energy: -154.644399 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -521.425647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.425647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.740569 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.787 local terms energy: -151.432610 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -514.548205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.548205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820474 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.345 local terms energy: -145.693029 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -496.670978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.670978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.992718 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -161.009 Base-Backbone interact. energy: 0.209 local terms energy: -137.893467 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -488.812301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.812301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155018 (E_RNA) where: Base-Base interactions energy: -350.843 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.164 local terms energy: -138.148085 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -484.533870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.533870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.710297 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -139.893 Base-Backbone interact. energy: 2.216 local terms energy: -136.906427 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -447.163699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.163699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.600870 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -122.149 Base-Backbone interact. energy: -0.199 local terms energy: -130.660420 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -452.284034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.713673 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.574 local terms energy: -132.847568 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -31.442 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -559.267113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736389 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.186 local terms energy: -163.638119 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -526.598767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.598767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835995 (E_RNA) where: Base-Base interactions energy: -368.052 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.027 local terms energy: -158.756634 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -40.184 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -534.373558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778584 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.987 local terms energy: -153.918320 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -525.732536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.732536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042416 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.484 local terms energy: -146.747024 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -514.464119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.663050 (E_RNA) where: Base-Base interactions energy: -361.154 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.663 local terms energy: -152.846679 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -509.038333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.038333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.099178 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.275 local terms energy: -157.764046 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -490.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.067422 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.002 local terms energy: -136.977450 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -40.225 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -453.788986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.788986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321066 (E_RNA) where: Base-Base interactions energy: -336.644 where: short stacking energy: -133.476 Base-Backbone interact. energy: -1.048 local terms energy: -116.629468 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -458.462149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.462149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.134139 (E_RNA) where: Base-Base interactions energy: -328.138 where: short stacking energy: -131.492 Base-Backbone interact. energy: -0.371 local terms energy: -130.625517 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -436.326772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.326772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.521870 (E_RNA) where: Base-Base interactions energy: -311.699 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.666 local terms energy: -124.157047 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -551.488770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885024 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -158.404 Base-Backbone interact. energy: -1.746 local terms energy: -144.758553 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -527.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.412079 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.640 local terms energy: -157.641782 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -536.889827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253635 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.203 local terms energy: -151.979496 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -510.127895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.127895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401745 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.878 local terms energy: -146.084560 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -36.054 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -542.114122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.366095 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.112 local terms energy: -146.817641 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -42.442 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -497.972349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.972349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.422839 (E_RNA) where: Base-Base interactions energy: -360.634 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.331 local terms energy: -137.457454 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -492.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421832 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.640 local terms energy: -146.969663 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -492.889691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.480639 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.773 local terms energy: -133.310385 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -458.944231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.944231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.112183 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.254 local terms energy: -123.819901 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -422.709254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.709254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.558269 (E_RNA) where: Base-Base interactions energy: -305.097 where: short stacking energy: -121.355 Base-Backbone interact. energy: -0.303 local terms energy: -118.158403 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -557.623773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677209 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.066 local terms energy: -154.678627 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -537.168781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.408068 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.639 local terms energy: -155.600760 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -45.478 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -549.254511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395954 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.530 local terms energy: -157.941907 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -513.576148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.657037 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.491 local terms energy: -143.158877 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -525.593681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.593681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899168 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.275 local terms energy: -149.366907 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -492.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776989 (E_RNA) where: Base-Base interactions energy: -342.359 where: short stacking energy: -147.542 Base-Backbone interact. energy: -1.444 local terms energy: -148.973641 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -43.910 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -501.577170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.736217 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.161 local terms energy: -133.934931 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -462.872886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.872886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.658073 (E_RNA) where: Base-Base interactions energy: -335.030 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.928 local terms energy: -127.700765 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -432.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.327762 (E_RNA) where: Base-Base interactions energy: -310.371 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.093 local terms energy: -124.863830 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -437.844379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.844379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474802 (E_RNA) where: Base-Base interactions energy: -305.500 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.130 local terms energy: -132.844469 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.651 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -550.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447663 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.252 local terms energy: -160.141113 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -549.828665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.828665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871366 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.289 local terms energy: -149.619215 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -44.937 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -533.410038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.410038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498787 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -161.765 Base-Backbone interact. energy: 1.998 local terms energy: -156.857379 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -524.544583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884328 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.095 local terms energy: -153.701140 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -42.084 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -500.074285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348335 (E_RNA) where: Base-Base interactions energy: -359.785 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.414 local terms energy: -140.148725 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -39.132 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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -507.103066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.202126 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.229 local terms energy: -144.124882 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -44.865 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -492.759029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.968266 (E_RNA) where: Base-Base interactions energy: -353.182 where: short stacking energy: -137.338 Base-Backbone interact. energy: 0.423 local terms energy: -140.209215 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -467.165747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.165747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417974 (E_RNA) where: Base-Base interactions energy: -341.715 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.382 local terms energy: -125.321631 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -27.813 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -440.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.177045 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.209 local terms energy: -132.091799 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -38.055 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -442.154579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.154579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.085593 (E_RNA) where: Base-Base interactions energy: -324.502 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.732 local terms energy: -117.851361 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -39.087 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -562.424285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659839 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.146 local terms energy: -160.027779 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -44.404 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -543.337515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680679 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -162.301 Base-Backbone interact. energy: -1.107 local terms energy: -151.536015 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -536.887818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.213639 (E_RNA) where: Base-Base interactions energy: -389.388 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.299 local terms energy: -147.526652 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -40.010 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -530.657804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.657804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818898 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.158 local terms energy: -156.523044 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -520.289037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.289037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463271 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.545 local terms energy: -135.974515 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -493.149318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.149318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.521614 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.860 local terms energy: -141.169514 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -478.133704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280019 (E_RNA) where: Base-Base interactions energy: -337.160 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.096 local terms energy: -141.024648 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.251 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -474.871510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.871510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.253244 (E_RNA) where: Base-Base interactions energy: -348.121 where: short stacking energy: -141.367 Base-Backbone interact. energy: -1.385 local terms energy: -125.747213 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -455.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.394781 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.164 local terms energy: -122.250007 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -460.764269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.764269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961723 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.130 local terms energy: -126.766424 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -31.957 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -548.487014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.487014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527231 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.512 local terms energy: -154.862967 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -43.728 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -552.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804347 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.458 local terms energy: -157.285826 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -540.353523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462480 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.655 local terms energy: -158.097506 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -529.664574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.794350 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.191 local terms energy: -147.913211 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.031 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: 157 Temperature: 1.100000 Total energy: -519.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770934 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.180 local terms energy: -154.215902 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -46.425 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -504.933234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.121586 (E_RNA) where: Base-Base interactions energy: -369.321 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.684 local terms energy: -135.116149 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -484.998162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.014235 (E_RNA) where: Base-Base interactions energy: -353.058 where: short stacking energy: -147.775 Base-Backbone interact. energy: 0.148 local terms energy: -132.104311 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -472.578100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.578100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643815 (E_RNA) where: Base-Base interactions energy: -347.763 where: short stacking energy: -142.008 Base-Backbone interact. energy: 0.740 local terms energy: -127.621517 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.309 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -475.960233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.960233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.047661 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -153.932 Base-Backbone interact. energy: 0.552 local terms energy: -128.849030 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -36.887 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -460.479312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.813969 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.921 local terms energy: -116.419636 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -38.444 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -552.786228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124972 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.574 local terms energy: -152.044727 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -548.366992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.366992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574019 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.269 local terms energy: -155.770079 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -552.973166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.170582 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.288 local terms energy: -163.262183 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.109 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: 158 Temperature: 1.050000 Total energy: -523.885393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167653 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.740 local terms energy: -137.684871 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -40.899 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -517.323013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.465018 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -149.518 Base-Backbone interact. energy: -1.085 local terms energy: -150.317863 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.667 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -517.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101236 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -143.505 Base-Backbone interact. energy: -1.089 local terms energy: -151.921894 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -482.853665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.853665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.360846 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -148.881 Base-Backbone interact. energy: 0.049 local terms energy: -137.947964 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -477.958357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.958357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.245663 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -139.149 Base-Backbone interact. energy: 2.332 local terms energy: -132.851041 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -34.645 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: 158 Temperature: 1.300000 Total energy: -472.556932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.556932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861085 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -142.823 Base-Backbone interact. energy: 2.380 local terms energy: -138.324395 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -474.258237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.258237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.411455 (E_RNA) where: Base-Base interactions energy: -340.543 where: short stacking energy: -141.181 Base-Backbone interact. energy: -1.492 local terms energy: -132.376836 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -35.852 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -557.501619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.617126 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -152.229 Base-Backbone interact. energy: -1.312 local terms energy: -163.056051 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -550.817512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145933 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.765 local terms energy: -144.620551 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -534.829055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.886023 (E_RNA) where: Base-Base interactions energy: -381.900 where: short stacking energy: -151.927 Base-Backbone interact. energy: -2.035 local terms energy: -150.950735 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -527.186010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.440029 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.014 local terms energy: -142.265449 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -507.222320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.222320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.396712 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.144 local terms energy: -135.041283 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -512.866245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.866245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.216393 (E_RNA) where: Base-Base interactions energy: -366.312 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.635 local terms energy: -146.269572 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.760085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.760085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.004839 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.441 local terms energy: -136.870310 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -469.448558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.448558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867280 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.094 local terms energy: -134.644499 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -40.475 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -430.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.191246 (E_RNA) where: Base-Base interactions energy: -311.960 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.160 local terms energy: -119.072094 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -466.468288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.468288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.790043 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -139.590 Base-Backbone interact. energy: -1.181 local terms energy: -118.529203 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -548.551208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606862 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.298 local terms energy: -154.679525 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -38.930 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -541.277870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.277870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.628156 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.404 local terms energy: -150.572976 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -39.725 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -536.003233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.003233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.211887 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.998 local terms energy: -150.381502 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -40.330 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -533.423315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.444944 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.004 local terms energy: -149.006416 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -520.788297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953890 (E_RNA) where: Base-Base interactions energy: -375.932 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.980 local terms energy: -144.041884 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -36.854 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -491.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.734295 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.599 local terms energy: -144.099252 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -522.012649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103271 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.169 local terms energy: -134.546223 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -438.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.773097 (E_RNA) where: Base-Base interactions energy: -313.158 where: short stacking energy: -122.994 Base-Backbone interact. energy: 1.975 local terms energy: -128.590374 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -457.226639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.476966 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -138.600 Base-Backbone interact. energy: 0.857 local terms energy: -128.210128 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -37.661 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -436.530241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.530241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.148787 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -125.101 Base-Backbone interact. energy: 0.304 local terms energy: -115.975985 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -24.945 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -550.271120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.271120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553780 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.247 local terms energy: -156.213406 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -541.488771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.725713 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.193 local terms energy: -149.181048 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.416 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -534.301134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.301134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354935 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.493 local terms energy: -158.687162 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -520.343957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778366 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.422 local terms energy: -148.689434 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -497.390084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.606050 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -153.821 Base-Backbone interact. energy: -1.023 local terms energy: -143.439315 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.509792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.509792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.535179 (E_RNA) where: Base-Base interactions energy: -373.171 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.161 local terms energy: -139.203240 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -41.572 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: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -515.856758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.275907 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.560 local terms energy: -149.279577 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -45.385 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -471.598902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.598902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.876445 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -145.648 Base-Backbone interact. energy: 2.980 local terms energy: -128.812255 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -434.933587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.933587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.681048 (E_RNA) where: Base-Base interactions energy: -311.237 where: short stacking energy: -128.982 Base-Backbone interact. energy: -1.061 local terms energy: -123.383394 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -421.765490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.765490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.586815 (E_RNA) where: Base-Base interactions energy: -315.182 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.732 local terms energy: -108.672940 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 2.821 (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: 162 Temperature: 0.900000 Total energy: -550.147117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.344455 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -165.390 Base-Backbone interact. energy: -1.009 local terms energy: -152.468328 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -548.564845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692224 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -157.985 Base-Backbone interact. energy: -1.121 local terms energy: -154.490627 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -40.319 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -541.819392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906780 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -166.826 Base-Backbone interact. energy: -1.222 local terms energy: -158.533353 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -534.365643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.365643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682843 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.814 local terms energy: -157.985992 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -516.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.542295 (E_RNA) where: Base-Base interactions energy: -368.677 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.112 local terms energy: -147.752870 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.356 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -499.368537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.368537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.494890 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.750 local terms energy: -135.952869 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -41.022 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -524.010620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105670 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.367 local terms energy: -147.102821 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -457.683438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.683438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.131340 (E_RNA) where: Base-Base interactions energy: -331.204 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.647 local terms energy: -126.280470 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -457.219843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.564383 (E_RNA) where: Base-Base interactions energy: -337.029 where: short stacking energy: -122.491 Base-Backbone interact. energy: 3.348 local terms energy: -123.883372 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -417.949077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.949077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.651356 (E_RNA) where: Base-Base interactions energy: -289.782 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.595 local terms energy: -128.274042 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -551.380584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652144 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.111 local terms energy: -156.883071 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -542.276536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687971 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.899 local terms energy: -165.517368 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -45.984 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: 163 Temperature: 1.000000 Total energy: -536.248182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.329399 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.163 local terms energy: -150.138801 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -531.937059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.937059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224356 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.511 local terms energy: -156.255716 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.256 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -519.179303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299191 (E_RNA) where: Base-Base interactions energy: -382.270 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.253 local terms energy: -136.776631 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -516.358099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.815834 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -144.452 Base-Backbone interact. energy: -1.489 local terms energy: -149.377414 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -511.056506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.056506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098831 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.274 local terms energy: -142.335220 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.712 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -469.584344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.584344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817376 (E_RNA) where: Base-Base interactions energy: -350.767 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.220 local terms energy: -120.830029 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -432.401987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.386641 (E_RNA) where: Base-Base interactions energy: -312.775 where: short stacking energy: -134.965 Base-Backbone interact. energy: -0.591 local terms energy: -120.019991 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -451.047863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.474835 (E_RNA) where: Base-Base interactions energy: -319.249 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.327 local terms energy: -131.899516 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -549.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888007 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.253 local terms energy: -159.047389 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -44.659 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: 164 Temperature: 0.950000 Total energy: -544.775549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859371 (E_RNA) where: Base-Base interactions energy: -389.478 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.158 local terms energy: -155.223719 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -544.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.286056 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.200 local terms energy: -147.480579 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -533.411820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.792700 (E_RNA) where: Base-Base interactions energy: -372.375 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.392 local terms energy: -161.026093 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -523.161468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487937 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.413 local terms energy: -138.718677 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -39.168 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -516.053817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.293572 (E_RNA) where: Base-Base interactions energy: -374.970 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.438 local terms energy: -140.885727 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -496.716078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144258 (E_RNA) where: Base-Base interactions energy: -357.291 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.706 local terms energy: -139.147969 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -454.990641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.082097 (E_RNA) where: Base-Base interactions energy: -330.408 where: short stacking energy: -145.289 Base-Backbone interact. energy: 0.905 local terms energy: -126.579124 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -457.847279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.847279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.385793 (E_RNA) where: Base-Base interactions energy: -330.543 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.391 local terms energy: -128.451923 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -419.253145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.253145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.929283 (E_RNA) where: Base-Base interactions energy: -302.611 where: short stacking energy: -132.408 Base-Backbone interact. energy: 1.951 local terms energy: -119.268932 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -36.289 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -546.314777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.680499 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.306 local terms energy: -156.659961 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -547.830295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009050 (E_RNA) where: Base-Base interactions energy: -385.288 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.312 local terms energy: -162.409591 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -537.408465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424669 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.505 local terms energy: -153.574345 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -526.541454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651873 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.764 local terms energy: -140.083676 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -524.926547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103849 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.934 local terms energy: -138.365771 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -37.687 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -506.816161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.937227 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -150.302 Base-Backbone interact. energy: 1.456 local terms energy: -138.818059 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -510.206503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408191 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.076 local terms energy: -149.873133 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -499.914284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.914284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052466 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -144.154 Base-Backbone interact. energy: -1.276 local terms energy: -135.208291 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -467.275728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.275728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.411250 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -119.893 Base-Backbone interact. energy: -0.299 local terms energy: -135.601296 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -439.268217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.268217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.907549 (E_RNA) where: Base-Base interactions energy: -311.961 where: short stacking energy: -129.336 Base-Backbone interact. energy: -1.662 local terms energy: -126.285208 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -29.288 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -553.748499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828960 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.121 local terms energy: -163.752156 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -41.810 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -552.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006953 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.292 local terms energy: -160.369063 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -39.893 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -538.480045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588561 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.808 local terms energy: -153.714036 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -533.906329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.906329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289950 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.091 local terms energy: -155.438420 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -42.356 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -526.838663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.924880 (E_RNA) where: Base-Base interactions energy: -384.619 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.246 local terms energy: -142.060301 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -41.395 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -494.225123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.225123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927838 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -144.377 Base-Backbone interact. energy: 1.174 local terms energy: -147.244650 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -500.238963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.238963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.381278 (E_RNA) where: Base-Base interactions energy: -358.831 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.978 local terms energy: -140.571704 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -491.907895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.907895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.181786 (E_RNA) where: Base-Base interactions energy: -345.027 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.169 local terms energy: -146.986345 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -413.126340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.126340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.695188 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.178 local terms energy: -108.432424 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -32.653 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -444.643996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.351497 (E_RNA) where: Base-Base interactions energy: -310.659 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.011 local terms energy: -134.681783 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -556.773704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.265434 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.377 local terms energy: -169.237473 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -536.365839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.494870 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.280 local terms energy: -150.900920 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -539.871092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636819 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.170 local terms energy: -152.658958 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -43.169 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -532.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110915 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.319 local terms energy: -148.623487 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -40.132 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -517.235684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.502565 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.928 local terms energy: -134.220294 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -39.449 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -509.465311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.465311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919834 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.144 local terms energy: -139.329054 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -486.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.300283 (E_RNA) where: Base-Base interactions energy: -347.973 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.148 local terms energy: -140.179116 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -492.684820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.684820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724229 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.327 local terms energy: -132.991248 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -418.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.740346 (E_RNA) where: Base-Base interactions energy: -301.256 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.155 local terms energy: -117.329367 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -419.954551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.954551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.730822 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -130.485 Base-Backbone interact. energy: 0.406 local terms energy: -125.625079 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -551.405795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736869 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -166.226 Base-Backbone interact. energy: -1.114 local terms energy: -166.474205 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -541.814953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062340 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.697 local terms energy: -150.352038 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -539.964070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.104406 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.606 local terms energy: -149.573035 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -41.981 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -540.654440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.654440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013900 (E_RNA) where: Base-Base interactions energy: -389.875 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.558 local terms energy: -150.581109 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -505.228084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.228084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.229986 (E_RNA) where: Base-Base interactions energy: -359.338 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.234 local terms energy: -145.657691 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -509.951650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510164 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.009 local terms energy: -141.991013 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -496.642055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.642055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.114398 (E_RNA) where: Base-Base interactions energy: -360.834 where: short stacking energy: -144.751 Base-Backbone interact. energy: 0.705 local terms energy: -136.984681 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -450.365082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.365082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.636109 (E_RNA) where: Base-Base interactions energy: -328.334 where: short stacking energy: -133.870 Base-Backbone interact. energy: -1.041 local terms energy: -121.261589 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -37.048 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -425.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.751223 (E_RNA) where: Base-Base interactions energy: -295.551 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.143 local terms energy: -133.057078 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -421.252954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.252954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.522008 (E_RNA) where: Base-Base interactions energy: -309.345 where: short stacking energy: -130.058 Base-Backbone interact. energy: -0.187 local terms energy: -111.990212 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -33.458 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -554.832652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.832652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081112 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.147 local terms energy: -164.574787 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -547.151556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230145 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.558 local terms energy: -152.982676 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -544.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146291 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.536 local terms energy: -147.072960 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -42.919 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -532.165247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.310682 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -162.138 Base-Backbone interact. energy: 0.271 local terms energy: -144.586525 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -515.358138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.358138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.498383 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.064 local terms energy: -141.067736 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -504.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.520059 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.339 local terms energy: -145.925951 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -483.912448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.912448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.275256 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.224 local terms energy: -135.030976 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -461.413574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.413574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.554341 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.838 local terms energy: -119.389418 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -30.957 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -434.368465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.759152 (E_RNA) where: Base-Base interactions energy: -321.468 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.830 local terms energy: -112.460647 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -420.011200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.011200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.126951 (E_RNA) where: Base-Base interactions energy: -303.053 where: short stacking energy: -124.142 Base-Backbone interact. energy: 1.474 local terms energy: -122.547665 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -559.269209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.269209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349167 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -162.732 Base-Backbone interact. energy: -1.226 local terms energy: -153.437971 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -537.049662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153990 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.232 local terms energy: -158.468213 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.578 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -543.830266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.830266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994733 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.940 local terms energy: -152.191995 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -526.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797262 (E_RNA) where: Base-Base interactions energy: -378.043 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.377 local terms energy: -148.376574 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -39.141 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -520.755679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325387 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.447 local terms energy: -147.541607 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.269 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -496.922319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.922319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978253 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.093 local terms energy: -141.464456 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -46.235 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -488.585034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.585034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726125 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.086 local terms energy: -132.677787 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.160 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -481.831313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.831313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272406 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -141.782 Base-Backbone interact. energy: 0.874 local terms energy: -137.718615 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -445.305283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.305283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.464388 (E_RNA) where: Base-Base interactions energy: -315.662 where: short stacking energy: -132.686 Base-Backbone interact. energy: -1.199 local terms energy: -128.603081 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -36.182 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -463.759367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.759367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.172331 (E_RNA) where: Base-Base interactions energy: -346.832 where: short stacking energy: -132.596 Base-Backbone interact. energy: -1.094 local terms energy: -116.246589 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -35.321 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: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -544.377738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705097 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.205 local terms energy: -146.333053 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -546.402415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848945 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.413 local terms energy: -154.608528 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -40.867 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -539.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428661 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.556 local terms energy: -149.921094 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -41.160 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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -522.869348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115935 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.650 local terms energy: -147.319821 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -509.242523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.242523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463081 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.802 local terms energy: -146.779965 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -508.750177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123516 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.549 local terms energy: -139.159603 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -41.896 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -485.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418865 (E_RNA) where: Base-Base interactions energy: -347.409 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.731 local terms energy: -137.278387 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -443.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.279749 (E_RNA) where: Base-Base interactions energy: -317.594 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.165 local terms energy: -126.520898 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -29.444 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -474.180301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421753 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.082 local terms energy: -137.212102 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -489.031406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.031406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229077 (E_RNA) where: Base-Base interactions energy: -356.733 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.421 local terms energy: -132.075031 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -36.666 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -562.289113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.289113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412344 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -164.111 Base-Backbone interact. energy: 0.439 local terms energy: -156.183031 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -544.879386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116821 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.322 local terms energy: -148.003194 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.326 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -548.088143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.151532 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -161.587 Base-Backbone interact. energy: -1.314 local terms energy: -148.029193 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -538.788953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.788953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322214 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.425 local terms energy: -149.355956 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.756 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -521.892537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.892537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.027974 (E_RNA) where: Base-Base interactions energy: -382.267 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.321 local terms energy: -139.440086 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -39.572 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -521.762981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848693 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.916 local terms energy: -161.876161 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -43.591 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -488.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606381 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.746 local terms energy: -139.635658 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -453.746269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.746269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.157987 (E_RNA) where: Base-Base interactions energy: -329.390 where: short stacking energy: -138.087 Base-Backbone interact. energy: 0.562 local terms energy: -125.330333 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -475.436808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.722933 (E_RNA) where: Base-Base interactions energy: -345.156 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.505 local terms energy: -130.061983 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -456.917566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.917566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.003867 (E_RNA) where: Base-Base interactions energy: -346.854 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.332 local terms energy: -109.817979 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -37.358 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -559.652566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937299 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.632 local terms energy: -159.690679 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -40.701 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -547.276614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733885 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.802 local terms energy: -161.944143 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -532.489308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786910 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -152.132 Base-Backbone interact. energy: 0.920 local terms energy: -149.988650 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -521.897975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.212658 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -146.289 Base-Backbone interact. energy: -1.307 local terms energy: -150.413420 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -523.991577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.273749 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -160.978 Base-Backbone interact. energy: -1.098 local terms energy: -143.888888 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -516.891490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028410 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.001 local terms energy: -148.387337 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -506.241602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603757 (E_RNA) where: Base-Base interactions energy: -371.121 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.977 local terms energy: -134.505978 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -474.407858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.407858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.668974 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -148.918 Base-Backbone interact. energy: 2.512 local terms energy: -126.567993 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -435.244182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.244182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.152665 (E_RNA) where: Base-Base interactions energy: -316.425 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.332 local terms energy: -119.394938 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -444.978925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.978925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.356523 (E_RNA) where: Base-Base interactions energy: -305.419 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.033 local terms energy: -139.903962 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -35.211 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -555.767519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865174 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.216 local terms energy: -164.640500 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -560.393557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504652 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.097 local terms energy: -158.852333 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -539.095174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163253 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.908 local terms energy: -154.780789 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -539.693852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851853 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.553 local terms energy: -143.035162 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -514.908683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.908683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110329 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.528 local terms energy: -145.149264 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -511.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.540121 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.230 local terms energy: -133.717535 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.362 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -492.185549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.222432 (E_RNA) where: Base-Base interactions energy: -347.923 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.029 local terms energy: -145.270946 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -467.438949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.438949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.802411 (E_RNA) where: Base-Base interactions energy: -330.488 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.466 local terms energy: -136.847860 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -454.306510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.306510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.382646 (E_RNA) where: Base-Base interactions energy: -322.627 where: short stacking energy: -126.797 Base-Backbone interact. energy: -0.185 local terms energy: -131.569830 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -435.215127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.215127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496026 (E_RNA) where: Base-Base interactions energy: -314.402 where: short stacking energy: -129.513 Base-Backbone interact. energy: 1.464 local terms energy: -122.558090 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -553.788585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905351 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.291 local terms energy: -160.206116 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -546.189458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367263 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.340 local terms energy: -147.433507 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -535.195228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356694 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.149 local terms energy: -152.792146 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -535.306924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306924 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.587 local terms energy: -150.954661 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -529.813786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.991115 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.709 local terms energy: -151.750839 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -39.944 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -510.853058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.853058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.981492 (E_RNA) where: Base-Base interactions energy: -358.310 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.112 local terms energy: -152.559465 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.575 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -515.449945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.449945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.520842 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.103 local terms energy: -151.643474 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -498.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.566264 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.180 local terms energy: -144.185935 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -451.626106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.626106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.009552 (E_RNA) where: Base-Base interactions energy: -323.240 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.682 local terms energy: -128.088210 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -35.888 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -437.031169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.031169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.717502 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.123 local terms energy: -123.588785 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -557.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136162 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.326 local terms energy: -154.375972 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -38.754 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -545.123621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210278 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.432 local terms energy: -158.775388 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -43.652 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -543.866179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177837 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -157.839 Base-Backbone interact. energy: -1.186 local terms energy: -153.247603 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -518.735300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.831616 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.493 local terms energy: -157.649930 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.446 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: 176 Temperature: 1.100000 Total energy: -524.045349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365878 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.196 local terms energy: -143.630787 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -496.652298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.975031 (E_RNA) where: Base-Base interactions energy: -353.823 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.097 local terms energy: -143.055165 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.745875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.745875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928661 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.041 local terms energy: -140.589643 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -41.340 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -489.625749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767592 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.566 local terms energy: -134.128087 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -37.534 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -460.720312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.720312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506753 (E_RNA) where: Base-Base interactions energy: -322.744 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.536 local terms energy: -138.226909 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -469.095954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.336412 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.018 local terms energy: -123.723673 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -563.388314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605910 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -160.603 Base-Backbone interact. energy: -1.666 local terms energy: -162.747271 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -549.282272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.282272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405255 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.289 local terms energy: -156.288687 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -40.974 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -537.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629442 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.590 local terms energy: -151.574101 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -522.153396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296261 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.003 local terms energy: -158.043578 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.703 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -527.588562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.588562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.652705 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.059 local terms energy: -148.072786 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -42.747 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -517.641970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739766 (E_RNA) where: Base-Base interactions energy: -372.485 where: short stacking energy: -151.855 Base-Backbone interact. energy: -1.388 local terms energy: -143.866851 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -495.698244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.698244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.833828 (E_RNA) where: Base-Base interactions energy: -350.694 where: short stacking energy: -154.197 Base-Backbone interact. energy: 1.505 local terms energy: -146.645291 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -505.035378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.345988 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.281 local terms energy: -141.242119 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.051 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -480.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.575084 (E_RNA) where: Base-Base interactions energy: -342.794 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.249 local terms energy: -137.531902 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -455.499565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.499565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.999899 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.797 local terms energy: -125.859485 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -39.339 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: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -550.540435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.540435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641543 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -162.564 Base-Backbone interact. energy: -1.259 local terms energy: -158.513466 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -553.545054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712932 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -163.210 Base-Backbone interact. energy: -1.060 local terms energy: -151.443260 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -536.969652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.098029 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.187 local terms energy: -147.527931 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -527.797019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.797019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883549 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -149.127 Base-Backbone interact. energy: 0.091 local terms energy: -153.442379 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -40.574 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -527.141601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303413 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -155.688 Base-Backbone interact. energy: 0.476 local terms energy: -144.597179 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -42.002 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: 178 Temperature: 1.150000 Total energy: -508.819522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.819522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.010762 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.537 local terms energy: -136.066924 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -498.876453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.925373 (E_RNA) where: Base-Base interactions energy: -356.296 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.546 local terms energy: -142.083107 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -37.928 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -477.746841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.746841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.734975 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.102 local terms energy: -136.594785 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -432.068954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.068954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.866642 (E_RNA) where: Base-Base interactions energy: -315.752 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.054 local terms energy: -117.060702 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -417.237414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.237414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.552360 (E_RNA) where: Base-Base interactions energy: -298.823 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.532 local terms energy: -123.197610 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -549.654136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842079 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.483 local terms energy: -162.829853 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -548.859221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.186145 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.759 local terms energy: -155.967365 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -533.379063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.657397 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.382 local terms energy: -150.587394 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -518.177875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.177875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.378270 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.081 local terms energy: -153.932052 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -44.534 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -529.048090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.048090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279747 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.392 local terms energy: -144.548621 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -513.956784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424934 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.757 local terms energy: -135.636476 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.879 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -489.420151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.420151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.653308 (E_RNA) where: Base-Base interactions energy: -351.092 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.189 local terms energy: -138.371786 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -488.494665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.494665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.608511 (E_RNA) where: Base-Base interactions energy: -347.648 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.626 local terms energy: -140.333872 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -41.223 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -423.333994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.333994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.951839 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.587 local terms energy: -120.424924 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -454.406606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.406606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.405286 (E_RNA) where: Base-Base interactions energy: -320.355 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.161 local terms energy: -134.889193 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -553.753924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852179 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.072 local terms energy: -153.552498 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -543.971757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352391 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -155.420 Base-Backbone interact. energy: -1.582 local terms energy: -151.479586 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -530.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039679 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -157.832 Base-Backbone interact. energy: 0.563 local terms energy: -150.511664 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -42.430 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -514.110914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.110914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232304 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.687 local terms energy: -141.644699 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -39.929 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -517.933561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.933561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449655 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.448 local terms energy: -145.279268 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -514.126934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273505 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.217 local terms energy: -145.384776 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -508.636859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.636859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.907204 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -166.245 Base-Backbone interact. energy: 0.251 local terms energy: -147.229465 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -488.503601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.503601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545541 (E_RNA) where: Base-Base interactions energy: -343.998 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.537 local terms energy: -145.010705 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -484.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.942071 (E_RNA) where: Base-Base interactions energy: -352.999 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.043 local terms energy: -131.900280 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -41.511 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -413.243092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.243092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.457442 (E_RNA) where: Base-Base interactions energy: -289.635 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.283 local terms energy: -124.540196 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -556.784455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065266 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.161 local terms energy: -163.492003 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -549.468919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783660 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.615 local terms energy: -149.506650 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -536.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899354 (E_RNA) where: Base-Base interactions energy: -390.880 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.025 local terms energy: -145.994159 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -45.072 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -515.549345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902706 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.105 local terms energy: -153.027030 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -43.013 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -519.340713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.605538 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.311 local terms energy: -153.363655 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -43.894 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -515.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347381 (E_RNA) where: Base-Base interactions energy: -370.109 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.432 local terms energy: -144.805944 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -503.405840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.405840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927016 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.237 local terms energy: -145.834218 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -498.625993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350876 (E_RNA) where: Base-Base interactions energy: -350.061 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.495 local terms energy: -148.795047 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -46.893 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -487.886859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.151681 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.019 local terms energy: -132.607006 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -42.105 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -446.418467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.418467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.215878 (E_RNA) where: Base-Base interactions energy: -320.695 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.878 local terms energy: -125.643151 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -559.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106496 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.099 local terms energy: -159.221044 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -544.212360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.212360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267561 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.123 local terms energy: -148.625264 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -42.612 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -534.454896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.454896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.802350 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.767 local terms energy: -158.777585 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -520.303785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.303785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432000 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -154.879 Base-Backbone interact. energy: -1.813 local terms energy: -139.563535 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -504.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343238 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.980 local terms energy: -141.367466 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -41.301 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -506.948123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.948123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.222263 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.264 local terms energy: -140.469780 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -47.883 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: 182 Temperature: 1.200000 Total energy: -519.453167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685966 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.653 local terms energy: -133.701643 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -470.262671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.694105 (E_RNA) where: Base-Base interactions energy: -339.796 where: short stacking energy: -148.641 Base-Backbone interact. energy: -1.039 local terms energy: -129.858908 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.734 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -485.931995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.931995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354499 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -142.743 Base-Backbone interact. energy: -1.249 local terms energy: -132.439364 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -35.646 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -445.912499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.912499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.373575 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.007 local terms energy: -127.212871 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -551.601947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.601947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851788 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.791 local terms energy: -159.529269 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -546.343515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479503 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.314 local terms energy: -157.013632 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -544.754851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919675 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.286 local terms energy: -149.974755 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -533.163176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187049 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.086 local terms energy: -139.383054 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -518.994201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.994201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.063554 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.237 local terms energy: -137.767705 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -522.690931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.690931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832265 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -157.537 Base-Backbone interact. energy: 0.028 local terms energy: -147.004191 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.002 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -509.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.400942 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.980 local terms energy: -137.127528 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -451.738910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.738910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.859660 (E_RNA) where: Base-Base interactions energy: -322.963 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.191 local terms energy: -132.705889 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -458.684153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.684153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.812797 (E_RNA) where: Base-Base interactions energy: -338.200 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.680 local terms energy: -119.932781 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -37.177 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -456.427493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.427493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.868052 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.181 local terms energy: -138.111732 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -40.293 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -560.418942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488861 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.653 local terms energy: -156.210776 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -43.753 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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -561.939914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116443 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.397 local terms energy: -156.893527 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -543.931002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047412 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.243 local terms energy: -154.623610 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -523.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675669 (E_RNA) where: Base-Base interactions energy: -360.692 where: short stacking energy: -148.722 Base-Backbone interact. energy: -1.113 local terms energy: -161.871190 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -39.678 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -527.802118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.802118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984335 (E_RNA) where: Base-Base interactions energy: -381.725 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.306 local terms energy: -145.953975 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -40.505 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -526.330368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788850 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.443 local terms energy: -140.599021 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -510.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.064789 (E_RNA) where: Base-Base interactions energy: -362.432 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.416 local terms energy: -148.216817 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -40.824 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -472.620160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.620160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606921 (E_RNA) where: Base-Base interactions energy: -346.481 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.656 local terms energy: -126.469874 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -484.331544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.331544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.522454 (E_RNA) where: Base-Base interactions energy: -349.136 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.071 local terms energy: -135.316166 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -437.353706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.353706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.064551 (E_RNA) where: Base-Base interactions energy: -317.063 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.074 local terms energy: -120.926968 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -40.719 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -557.440581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917350 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -169.083 Base-Backbone interact. energy: -1.291 local terms energy: -149.971092 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -41.923 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -550.292267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.292267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.307028 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.636 local terms energy: -149.530175 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -43.436 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -541.305606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566337 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.166 local terms energy: -155.183880 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -524.627658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854600 (E_RNA) where: Base-Base interactions energy: -378.694 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.823 local terms energy: -145.338142 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -536.305671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.305671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.418873 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.244 local terms energy: -153.483861 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -509.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.994541 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.979 local terms energy: -140.516440 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -513.830340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.190526 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.252 local terms energy: -141.517518 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -475.452208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.452208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.198504 (E_RNA) where: Base-Base interactions energy: -342.100 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.003 local terms energy: -134.095548 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -434.242360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.242360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.292247 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.467 local terms energy: -126.809780 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -26.415 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: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -410.953630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.953630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.305973 (E_RNA) where: Base-Base interactions energy: -288.502 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.427 local terms energy: -122.376848 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -29.334 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -561.556479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.556479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725656 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.518 local terms energy: -162.481333 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -44.064 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -557.021160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.021160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252358 (E_RNA) where: Base-Base interactions energy: -397.199 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.764 local terms energy: -159.289861 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -543.566098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680065 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.174 local terms energy: -163.957656 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -44.841 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: 186 Temperature: 1.050000 Total energy: -516.452960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727879 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -155.871 Base-Backbone interact. energy: 0.525 local terms energy: -142.175765 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -523.023897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.221293 (E_RNA) where: Base-Base interactions energy: -363.868 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.271 local terms energy: -159.082166 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -504.756046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.756046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.343096 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.126 local terms energy: -143.973351 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -42.817 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -508.186886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.186886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815257 (E_RNA) where: Base-Base interactions energy: -364.949 where: short stacking energy: -147.220 Base-Backbone interact. energy: 0.505 local terms energy: -144.371823 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.093 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -500.727156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279028 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -155.902 Base-Backbone interact. energy: -2.440 local terms energy: -135.702806 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -420.519646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.519646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.381856 (E_RNA) where: Base-Base interactions energy: -295.311 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.487 local terms energy: -127.583947 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -431.253611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.253611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.470705 (E_RNA) where: Base-Base interactions energy: -316.058 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.637 local terms energy: -121.775197 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 7.217 (S_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: 187 Temperature: 0.900000 Total energy: -560.101357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276541 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.499 local terms energy: -167.662343 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -551.469046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.596153 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.744 local terms energy: -150.758221 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -534.885885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.885885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961583 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.348 local terms energy: -135.852148 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -536.683502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.683502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796801 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.300 local terms energy: -153.523759 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -45.822 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -520.269293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.269293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.313810 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -155.484 Base-Backbone interact. energy: -1.883 local terms energy: -136.869332 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -37.444 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: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -503.928354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.512046 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.369 local terms energy: -145.359824 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -40.854 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -487.416413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.935549 (E_RNA) where: Base-Base interactions energy: -340.509 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.305 local terms energy: -147.121735 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -493.189675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.189675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352849 (E_RNA) where: Base-Base interactions energy: -353.649 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.931 local terms energy: -138.772814 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -36.962 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -437.807809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.807809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306012 (E_RNA) where: Base-Base interactions energy: -319.119 where: short stacking energy: -136.969 Base-Backbone interact. energy: -2.148 local terms energy: -120.039683 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -436.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.954069 (E_RNA) where: Base-Base interactions energy: -318.353 where: short stacking energy: -123.210 Base-Backbone interact. energy: -1.688 local terms energy: -116.912339 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -551.283845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.419325 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.587 local terms energy: -160.579959 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -565.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225983 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.104 local terms energy: -168.363771 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -44.756 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -526.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479112 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.212 local terms energy: -155.387344 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -526.347119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.347119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551251 (E_RNA) where: Base-Base interactions energy: -373.335 where: short stacking energy: -167.418 Base-Backbone interact. energy: -1.024 local terms energy: -152.192422 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -39.887 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: 188 Temperature: 1.100000 Total energy: -521.149798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.398574 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.057 local terms energy: -152.478826 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -506.206234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501757 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -157.738 Base-Backbone interact. energy: 0.225 local terms energy: -150.643412 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -485.421814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498319 (E_RNA) where: Base-Base interactions energy: -353.296 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.192 local terms energy: -132.010466 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -44.227 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -478.022326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.022326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.210674 (E_RNA) where: Base-Base interactions energy: -342.565 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.128 local terms energy: -136.517483 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -453.833193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.833193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163637 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -130.771 Base-Backbone interact. energy: -0.306 local terms energy: -132.781875 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -447.676078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.676078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.405950 (E_RNA) where: Base-Base interactions energy: -316.846 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.245 local terms energy: -132.315675 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -551.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016506 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -158.355 Base-Backbone interact. energy: -1.043 local terms energy: -155.947988 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -551.619487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864851 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.467 local terms energy: -153.909740 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -41.043 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -531.901426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053854 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.127 local terms energy: -150.775387 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -524.086686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.176021 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.018 local terms energy: -144.498435 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -514.744822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.744822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.086770 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.428 local terms energy: -141.590124 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -46.881 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -506.180596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.180596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.471484 (E_RNA) where: Base-Base interactions energy: -365.923 where: short stacking energy: -173.008 Base-Backbone interact. energy: -1.181 local terms energy: -139.367720 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -47.288 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -493.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.829500 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.388 local terms energy: -141.175800 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -504.076654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.076654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.455291 (E_RNA) where: Base-Base interactions energy: -358.744 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.249 local terms energy: -144.462019 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -479.753231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.297980 (E_RNA) where: Base-Base interactions energy: -339.810 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.261 local terms energy: -140.226819 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -455.262063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.262063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.288380 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.239 local terms energy: -135.250990 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -550.905822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044043 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.950 local terms energy: -163.401602 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -539.056570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342902 (E_RNA) where: Base-Base interactions energy: -383.661 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.470 local terms energy: -155.211732 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -42.133 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -535.065059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123216 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.834 local terms energy: -155.020393 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.595 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -522.624388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.704171 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.620 local terms energy: -142.480419 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -516.530960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.530960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157086 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.140 local terms energy: -142.651830 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -513.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494426 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -164.354 Base-Backbone interact. energy: 0.157 local terms energy: -151.273624 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -42.146 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -505.983181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149344 (E_RNA) where: Base-Base interactions energy: -364.541 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.108 local terms energy: -141.500369 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -494.173351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.173351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.320257 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.259 local terms energy: -139.009044 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -497.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.661739 (E_RNA) where: Base-Base interactions energy: -355.662 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.616 local terms energy: -141.383469 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -464.090689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.090689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.925977 (E_RNA) where: Base-Base interactions energy: -338.451 where: short stacking energy: -140.337 Base-Backbone interact. energy: 2.553 local terms energy: -129.027758 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.278 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -548.693529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.693529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861190 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.891 local terms energy: -158.916528 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -538.944261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.110239 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.339 local terms energy: -155.158766 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -45.113 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -531.802547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.802547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.343569 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.277 local terms energy: -163.650514 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -42.530 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -529.241660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553762 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -160.332 Base-Backbone interact. energy: -1.249 local terms energy: -141.743111 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -517.023839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.240795 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.232 local terms energy: -149.053255 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -515.606705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.723518 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.235 local terms energy: -148.503839 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.129 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -500.261123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540966 (E_RNA) where: Base-Base interactions energy: -351.129 where: short stacking energy: -146.327 Base-Backbone interact. energy: 0.330 local terms energy: -149.741899 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -478.137607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673944 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.334 local terms energy: -134.608475 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -483.435453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993292 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.787 local terms energy: -140.701977 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -37.305 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: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -446.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.535480 (E_RNA) where: Base-Base interactions energy: -329.595 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.146 local terms energy: -117.794700 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.821 (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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -547.355622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366980 (E_RNA) where: Base-Base interactions energy: -391.685 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.191 local terms energy: -155.491281 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -541.441647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.441647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583886 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.419 local terms energy: -147.356369 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -43.093 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -528.458338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.458338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486015 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.087 local terms energy: -153.452918 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -41.134 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -529.869649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.869649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.981858 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.285 local terms energy: -140.113244 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -508.550731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.550731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946893 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.045 local terms energy: -146.615484 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -502.392740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541002 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.158 local terms energy: -143.264910 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -501.505807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.505807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690017 (E_RNA) where: Base-Base interactions energy: -360.174 where: short stacking energy: -140.990 Base-Backbone interact. energy: -1.190 local terms energy: -140.326057 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.703 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -490.035856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.035856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.428696 (E_RNA) where: Base-Base interactions energy: -346.559 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.995 local terms energy: -142.873960 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -433.700902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.700902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.892668 (E_RNA) where: Base-Base interactions energy: -316.222 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.220 local terms energy: -117.451498 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -34.072 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -437.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.399162 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -137.527 Base-Backbone interact. energy: -1.426 local terms energy: -116.416367 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -555.432805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563419 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.322 local terms energy: -157.140285 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -531.885500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922179 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.156 local terms energy: -160.198453 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -535.221819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.221819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798010 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.070 local terms energy: -150.976732 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -513.321093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493477 (E_RNA) where: Base-Base interactions energy: -363.649 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.290 local terms energy: -149.553722 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -528.425856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.425856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466385 (E_RNA) where: Base-Base interactions energy: -364.755 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.096 local terms energy: -163.616022 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -522.444225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.444225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.685164 (E_RNA) where: Base-Base interactions energy: -370.582 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.126 local terms energy: -151.976843 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -40.566 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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -517.970302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266306 (E_RNA) where: Base-Base interactions energy: -358.771 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.404 local terms energy: -159.091580 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -459.279257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231819 (E_RNA) where: Base-Base interactions energy: -341.238 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.194 local terms energy: -118.799415 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -31.921 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -473.227161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088595 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -135.549 Base-Backbone interact. energy: 2.300 local terms energy: -141.022325 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -36.684 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -425.874214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.874214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.283037 (E_RNA) where: Base-Base interactions energy: -313.810 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.285 local terms energy: -112.188397 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.930 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: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -555.481472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.481472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555844 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.092 local terms energy: -155.657458 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -545.148665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244943 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -170.709 Base-Backbone interact. energy: 1.459 local terms energy: -158.724627 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -43.623 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -543.824716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058479 (E_RNA) where: Base-Base interactions energy: -382.574 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.597 local terms energy: -160.887662 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -541.708352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800538 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -159.364 Base-Backbone interact. energy: -1.293 local terms energy: -148.328296 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -519.935404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.935404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974659 (E_RNA) where: Base-Base interactions energy: -367.556 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.125 local terms energy: -152.293280 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -501.587417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.587417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391837 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.153 local terms energy: -143.686139 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -510.531972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599459 (E_RNA) where: Base-Base interactions energy: -357.031 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.036 local terms energy: -153.532596 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.841 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -494.916011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.916011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.137133 (E_RNA) where: Base-Base interactions energy: -355.159 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.541 local terms energy: -139.437531 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -42.976 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -464.654177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.654177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.278912 (E_RNA) where: Base-Base interactions energy: -324.921 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.123 local terms energy: -140.235549 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -43.176 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -450.665194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.665194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.876739 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -146.535 Base-Backbone interact. energy: -1.997 local terms energy: -119.156509 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -35.818 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -554.265092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.265092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.466710 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.407 local terms energy: -156.476181 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -46.061 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -550.045056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132988 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -167.546 Base-Backbone interact. energy: 0.095 local terms energy: -155.647690 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -43.452 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -538.378437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661401 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.153 local terms energy: -153.608551 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -527.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.518095 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.746 local terms energy: -152.488703 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -42.005 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -514.576124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.576124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.755704 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.126 local terms energy: -141.849305 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -38.583 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: 195 Temperature: 1.150000 Total energy: -510.429685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.429685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759998 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -164.800 Base-Backbone interact. energy: -1.139 local terms energy: -136.614885 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -494.779320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.805013 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.282 local terms energy: -147.509165 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -45.177 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -495.445875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.445875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.562081 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.005 local terms energy: -138.961292 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -43.932 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -454.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.335017 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -126.538 Base-Backbone interact. energy: 1.153 local terms energy: -132.422681 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -470.588878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.588878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632975 (E_RNA) where: Base-Base interactions energy: -338.185 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.614 local terms energy: -132.834956 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -547.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318868 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -159.633 Base-Backbone interact. energy: -1.552 local terms energy: -152.197832 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -42.869 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -543.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.275233 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.338 local terms energy: -155.920101 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -538.946780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.946780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069459 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.229 local terms energy: -158.560046 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -533.015495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302810 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.293 local terms energy: -153.082956 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -42.058 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -510.770044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.113809 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.721 local terms energy: -141.671775 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -41.859 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -505.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.511135 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.112 local terms energy: -146.078787 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -488.543225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.869775 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.098 local terms energy: -135.739572 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -485.553049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982523 (E_RNA) where: Base-Base interactions energy: -355.653 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.181 local terms energy: -130.148739 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -39.493 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -496.570076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.570076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880171 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.114 local terms energy: -137.106128 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -474.389091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.389091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839219 (E_RNA) where: Base-Base interactions energy: -334.799 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.430 local terms energy: -139.609962 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -40.305 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -551.710751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721333 (E_RNA) where: Base-Base interactions energy: -393.040 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.132 local terms energy: -158.549094 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -550.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294642 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.565 local terms energy: -154.540767 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -536.630385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785476 (E_RNA) where: Base-Base interactions energy: -383.786 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.792 local terms energy: -152.207229 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -523.225038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.225038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522889 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -159.487 Base-Backbone interact. energy: 0.712 local terms energy: -149.434936 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -531.266507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.266507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409318 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.393 local terms energy: -141.522483 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -43.259 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -514.540696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.540696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770733 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.064 local terms energy: -155.841745 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -498.868614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.868614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.902108 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -152.276 Base-Backbone interact. energy: -1.370 local terms energy: -121.195081 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -39.354 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -485.894675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201686 (E_RNA) where: Base-Base interactions energy: -338.867 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.127 local terms energy: -147.207720 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -42.523 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -488.658320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.658320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.840182 (E_RNA) where: Base-Base interactions energy: -342.616 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.953 local terms energy: -145.270828 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -40.432 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -455.808759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.274197 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.192 local terms energy: -123.330621 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -36.687 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -547.156581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365848 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.160 local terms energy: -161.800404 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -42.007 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -541.216743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289709 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.233 local terms energy: -152.203991 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -549.495850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525288 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.397 local terms energy: -152.120025 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -43.932 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -541.303140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498741 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.311 local terms energy: -154.167419 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.690 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: 198 Temperature: 1.100000 Total energy: -506.893858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.921628 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.274 local terms energy: -139.913239 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -36.364 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -497.248110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.248110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.572056 (E_RNA) where: Base-Base interactions energy: -347.646 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.970 local terms energy: -148.955748 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -44.838 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -514.840027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.840027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.974406 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.658 local terms energy: -151.638312 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -504.437904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.437904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661709 (E_RNA) where: Base-Base interactions energy: -362.959 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.386 local terms energy: -141.317082 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -465.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840294 (E_RNA) where: Base-Base interactions energy: -331.197 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.323 local terms energy: -134.321043 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -38.266 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -471.031490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.031490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306497 (E_RNA) where: Base-Base interactions energy: -349.002 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.043 local terms energy: -122.262229 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.130 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -552.033385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115856 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.718 local terms energy: -155.768061 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -545.599248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690014 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.260 local terms energy: -150.466493 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.843 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -536.549622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.823897 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.711 local terms energy: -151.545619 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -536.744988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.744988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926121 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -164.693 Base-Backbone interact. energy: -1.086 local terms energy: -148.275435 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -503.082789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.082789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292182 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.471 local terms energy: -133.144857 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -519.577027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.825966 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.162 local terms energy: -141.282515 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -515.992810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.438886 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.243 local terms energy: -143.745063 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -478.793913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.269237 (E_RNA) where: Base-Base interactions energy: -342.265 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.014 local terms energy: -136.989941 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -480.769886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.769886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214942 (E_RNA) where: Base-Base interactions energy: -346.580 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.103 local terms energy: -134.531545 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -449.635258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.635258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.887182 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -134.880 Base-Backbone interact. energy: -0.690 local terms energy: -129.655729 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -35.594 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -554.953756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200215 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.213 local terms energy: -156.268388 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -541.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931061 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.056 local terms energy: -162.057633 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -542.486471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651349 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.766 local terms energy: -155.311104 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -527.969127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.288889 (E_RNA) where: Base-Base interactions energy: -381.482 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.363 local terms energy: -146.444455 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.312 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -512.409795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.547968 (E_RNA) where: Base-Base interactions energy: -355.398 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.364 local terms energy: -156.785705 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -495.936835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.936835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.312047 (E_RNA) where: Base-Base interactions energy: -357.381 where: short stacking energy: -143.156 Base-Backbone interact. energy: -1.485 local terms energy: -137.445962 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -33.855 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -504.884998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.884998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959584 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.458 local terms energy: -135.369487 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -486.625740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486461 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.847 local terms energy: -137.197690 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -469.339089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.339089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.454880 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.455 local terms energy: -126.954466 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -32.804 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -420.870060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.717297 (E_RNA) where: Base-Base interactions energy: -295.384 where: short stacking energy: -129.527 Base-Backbone interact. energy: 0.005 local terms energy: -126.338302 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -34.771 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -556.469418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778723 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.604 local terms energy: -162.857945 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -43.418 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -555.052341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342449 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.055 local terms energy: -150.125561 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -536.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132372 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.229 local terms energy: -156.735102 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -522.301207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.656085 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -153.529 Base-Backbone interact. energy: -1.478 local terms energy: -143.658436 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.594 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -517.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.004958 (E_RNA) where: Base-Base interactions energy: -363.208 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.453 local terms energy: -154.343830 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -506.550125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.550125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.073614 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.511 local terms energy: -141.312031 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -40.866 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -498.423651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.568560 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.370 local terms energy: -135.787307 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -494.678744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340819 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.694 local terms energy: -135.750052 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -38.805 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -492.913538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.913538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.684888 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.043 local terms energy: -135.551169 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -427.468804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.468804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.779710 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.639 local terms energy: -117.223090 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -34.121 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -557.372020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547719 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.896 local terms energy: -160.497094 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -553.674330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925159 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.992 local terms energy: -152.422580 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -44.033 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -556.392354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501940 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.353 local terms energy: -152.092188 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -523.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639509 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -150.015 Base-Backbone interact. energy: -1.055 local terms energy: -141.628023 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -43.403 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -527.578913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762094 (E_RNA) where: Base-Base interactions energy: -377.947 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.988 local terms energy: -148.826712 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -498.909408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.909408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.197379 (E_RNA) where: Base-Base interactions energy: -349.605 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.017 local terms energy: -151.575262 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -500.130010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.130010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.614609 (E_RNA) where: Base-Base interactions energy: -353.357 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.637 local terms energy: -146.621513 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -499.810387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.810387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.933050 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.283 local terms energy: -141.690327 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -478.545699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.545699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658168 (E_RNA) where: Base-Base interactions energy: -341.694 where: short stacking energy: -145.957 Base-Backbone interact. energy: 0.311 local terms energy: -137.274671 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.945 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -448.171752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.171752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.567090 (E_RNA) where: Base-Base interactions energy: -318.329 where: short stacking energy: -134.073 Base-Backbone interact. energy: -1.915 local terms energy: -128.323248 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -33.430 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -552.788604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.788604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.008798 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.758 local terms energy: -154.859959 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -558.566114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600433 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.734 local terms energy: -156.587067 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -536.656632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.656632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830705 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.447 local terms energy: -151.997010 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -532.047780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562201 (E_RNA) where: Base-Base interactions energy: -382.815 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.656 local terms energy: -149.090585 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -41.980 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -518.799435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999093 (E_RNA) where: Base-Base interactions energy: -379.672 where: short stacking energy: -154.513 Base-Backbone interact. energy: 0.863 local terms energy: -140.190243 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -505.452971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732446 (E_RNA) where: Base-Base interactions energy: -367.235 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.325 local terms energy: -138.172876 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -39.349 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -480.570959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.570959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751336 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.364 local terms energy: -136.740851 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -518.248486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785725 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.659 local terms energy: -142.865324 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -471.886920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.886920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698802 (E_RNA) where: Base-Base interactions energy: -346.640 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.456 local terms energy: -125.602558 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -487.930126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.930126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.068921 (E_RNA) where: Base-Base interactions energy: -357.136 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.409 local terms energy: -130.523997 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -41.483 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -559.151574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302547 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.259 local terms energy: -150.265250 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -547.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814397 (E_RNA) where: Base-Base interactions energy: -386.723 where: short stacking energy: -156.489 Base-Backbone interact. energy: -1.048 local terms energy: -160.043290 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.294 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -539.382885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.382885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440642 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.166 local terms energy: -161.793074 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -42.311 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: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -527.606729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.606729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677011 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.183 local terms energy: -145.085668 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -39.071 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -522.565413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843809 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.652 local terms energy: -151.348719 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.257 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -518.429402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.429402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661483 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -143.571 Base-Backbone interact. energy: -1.992 local terms energy: -137.816781 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -37.311 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -507.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.793762 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.736 local terms energy: -139.296937 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -43.851 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -480.182211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.252229 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.036 local terms energy: -135.838656 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.016 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -477.878243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044696 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.695 local terms energy: -124.599552 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -38.997 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -459.994086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.994086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195461 (E_RNA) where: Base-Base interactions energy: -337.894 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.540 local terms energy: -121.761997 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -34.668 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -565.264957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364550 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.246 local terms energy: -166.353092 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -544.515247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557645 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.166 local terms energy: -154.892341 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -546.481402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556044 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.578 local terms energy: -146.290846 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -521.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555053 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -160.462 Base-Backbone interact. energy: -1.038 local terms energy: -135.515326 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -530.148883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.252742 (E_RNA) where: Base-Base interactions energy: -380.436 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.938 local terms energy: -148.878704 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -516.581515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674033 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -149.902 Base-Backbone interact. energy: 0.505 local terms energy: -140.378769 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -501.164085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.164085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486826 (E_RNA) where: Base-Base interactions energy: -369.228 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.350 local terms energy: -131.908093 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -486.444800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.779489 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.257 local terms energy: -132.889757 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -478.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.507623 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -156.450 Base-Backbone interact. energy: -1.476 local terms energy: -122.364615 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -465.431484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.431484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.206968 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.095 local terms energy: -135.502672 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -36.536 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -561.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395265 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -165.620 Base-Backbone interact. energy: -1.045 local terms energy: -162.635833 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -550.989278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215505 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.710 local terms energy: -159.538903 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -45.888 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -535.822947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978086 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.448 local terms energy: -148.193951 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -38.192 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -525.979250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.979250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.337035 (E_RNA) where: Base-Base interactions energy: -379.511 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.445 local terms energy: -146.381709 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -531.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191514 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.877 local terms energy: -149.991509 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.275 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -514.530151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866824 (E_RNA) where: Base-Base interactions energy: -367.112 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.173 local terms energy: -147.581355 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -510.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212211 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.171 local terms energy: -139.417419 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -480.841709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.841709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.288084 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.542 local terms energy: -138.700701 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -34.999 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -484.081611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.339878 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.506 local terms energy: -113.529026 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -429.919479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.557691 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -124.420 Base-Backbone interact. energy: -0.442 local terms energy: -120.399018 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 1.638 (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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -558.662111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938837 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -164.236 Base-Backbone interact. energy: -1.154 local terms energy: -162.102329 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -547.630532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892458 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.684 local terms energy: -157.365040 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -39.345 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -525.742542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.742542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001117 (E_RNA) where: Base-Base interactions energy: -372.073 where: short stacking energy: -152.729 Base-Backbone interact. energy: -1.393 local terms energy: -152.535079 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -518.561044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.848815 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.799 local terms energy: -145.025501 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -36.852 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -523.184445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.319266 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.473 local terms energy: -147.136960 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -40.010 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -505.692913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.010890 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.013 local terms energy: -151.087861 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -42.566 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -505.336395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.336395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621650 (E_RNA) where: Base-Base interactions energy: -361.923 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.392 local terms energy: -143.306419 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -487.935035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.935035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.159477 (E_RNA) where: Base-Base interactions energy: -354.737 where: short stacking energy: -144.185 Base-Backbone interact. energy: 0.288 local terms energy: -133.711393 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -463.768096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.768096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.222986 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.289 local terms energy: -132.918362 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.964 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -432.638639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.894246 (E_RNA) where: Base-Base interactions energy: -309.489 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.251 local terms energy: -124.154738 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -558.965035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198218 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.408 local terms energy: -162.810730 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.501 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -547.284914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.284914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437014 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.442 local terms energy: -156.452941 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -41.914 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -531.907134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.907134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.340587 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.636 local terms energy: -157.263191 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -44.640 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: 208 Temperature: 1.050000 Total energy: -530.987244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180558 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.959 local terms energy: -155.819361 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -518.299286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.299286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379643 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.707 local terms energy: -134.397368 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -526.184468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434409 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.700 local terms energy: -135.687541 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -499.279310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.279310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641924 (E_RNA) where: Base-Base interactions energy: -352.216 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.142 local terms energy: -147.284762 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -457.262235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.463301 (E_RNA) where: Base-Base interactions energy: -323.960 where: short stacking energy: -126.632 Base-Backbone interact. energy: -1.039 local terms energy: -132.464019 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -487.357692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.357692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.477901 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -151.351 Base-Backbone interact. energy: -1.034 local terms energy: -121.400640 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -42.568 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -454.787524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.787524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.227988 (E_RNA) where: Base-Base interactions energy: -321.777 where: short stacking energy: -143.905 Base-Backbone interact. energy: -1.168 local terms energy: -134.282831 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -554.904977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.904977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961166 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.143 local terms energy: -154.881616 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -41.775 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -549.103488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247689 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.172 local terms energy: -151.404926 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -524.052237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081506 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.605 local terms energy: -157.833055 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.580 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -543.764110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.764110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.909935 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.420 local terms energy: -159.311145 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -529.211602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.365561 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.853 local terms energy: -152.755148 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -498.829780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.829780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.098545 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -151.025 Base-Backbone interact. energy: 0.861 local terms energy: -144.464799 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -501.069020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.069020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.272958 (E_RNA) where: Base-Base interactions energy: -376.159 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.151 local terms energy: -124.962824 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -475.199578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.199578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.528186 (E_RNA) where: Base-Base interactions energy: -346.306 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.613 local terms energy: -129.609944 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -424.322843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.322843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.483910 (E_RNA) where: Base-Base interactions energy: -296.345 where: short stacking energy: -120.388 Base-Backbone interact. energy: 0.912 local terms energy: -130.050568 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -439.141500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.141500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.948887 (E_RNA) where: Base-Base interactions energy: -301.970 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.140 local terms energy: -137.838852 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -33.106 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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -559.711848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129001 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.123 local terms energy: -158.323822 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -549.863166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964194 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.224 local terms energy: -154.825939 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -548.602003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.708350 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.238 local terms energy: -159.116435 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -526.569969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.569969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603399 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.345 local terms energy: -150.401559 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -47.996 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -522.799744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.799744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954737 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.988 local terms energy: -152.999307 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -504.217627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.217627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364758 (E_RNA) where: Base-Base interactions energy: -355.348 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.038 local terms energy: -148.978537 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -506.131228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554791 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.435 local terms energy: -142.889692 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -485.135085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.705314 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.050 local terms energy: -128.827903 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -422.352964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.352964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.648112 (E_RNA) where: Base-Base interactions energy: -303.063 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.126 local terms energy: -120.459674 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -432.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.128359 (E_RNA) where: Base-Base interactions energy: -315.605 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.466 local terms energy: -119.056894 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -31.955 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -557.721037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.878468 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.217 local terms energy: -165.022426 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -42.564 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -548.916837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.916837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.949569 (E_RNA) where: Base-Base interactions energy: -398.601 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.358 local terms energy: -149.990358 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -519.986618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.337453 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.038 local terms energy: -147.537994 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -41.225 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -531.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056591 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -162.753 Base-Backbone interact. energy: -1.112 local terms energy: -149.739921 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -505.606045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.606045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278638 (E_RNA) where: Base-Base interactions energy: -351.395 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.039 local terms energy: -154.844553 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -42.712 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -513.648089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234131 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.814 local terms energy: -144.155818 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -490.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.871666 (E_RNA) where: Base-Base interactions energy: -347.705 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.641 local terms energy: -143.525809 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -476.357103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.357103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.603977 (E_RNA) where: Base-Base interactions energy: -347.353 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.081 local terms energy: -129.170137 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -427.821349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.821349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.365747 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.209 local terms energy: -120.695765 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -443.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.397241 (E_RNA) where: Base-Base interactions energy: -316.031 where: short stacking energy: -130.285 Base-Backbone interact. energy: -1.016 local terms energy: -127.349816 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -560.728887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107185 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.159 local terms energy: -156.989206 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -43.952 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -549.009905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.067080 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -164.183 Base-Backbone interact. energy: 0.003 local terms energy: -155.963682 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -546.292189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397742 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -156.300 Base-Backbone interact. energy: 0.617 local terms energy: -157.531964 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -527.242877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.242877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669217 (E_RNA) where: Base-Base interactions energy: -379.628 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.566 local terms energy: -147.475916 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -527.255563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.365469 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.320 local terms energy: -143.996282 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -511.852470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.852470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098627 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.106 local terms energy: -137.413901 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -510.209732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.417894 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.133 local terms energy: -139.569777 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -482.879451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.879451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.284992 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.082 local terms energy: -134.568103 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -39.243 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -435.555652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.555652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.207677 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.048 local terms energy: -116.722988 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -440.759750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.759750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.167667 (E_RNA) where: Base-Base interactions energy: -328.740 where: short stacking energy: -132.663 Base-Backbone interact. energy: -0.076 local terms energy: -115.350895 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -556.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.006533 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -165.693 Base-Backbone interact. energy: -1.325 local terms energy: -159.134251 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -555.769203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871450 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -166.667 Base-Backbone interact. energy: -1.217 local terms energy: -144.379697 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -536.826746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.926467 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.337 local terms energy: -151.721822 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -534.986553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204161 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.552 local terms energy: -146.836281 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -41.731 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -526.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921441 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.408 local terms energy: -149.594626 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -517.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261000 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.296 local terms energy: -138.588170 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -43.482 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: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -486.020895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.020895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.216188 (E_RNA) where: Base-Base interactions energy: -353.475 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.247 local terms energy: -132.494597 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -495.345326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532011 (E_RNA) where: Base-Base interactions energy: -357.655 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.378 local terms energy: -137.498886 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -432.613801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.613801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.868520 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.476 local terms energy: -121.468785 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -433.588986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.588986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.509376 (E_RNA) where: Base-Base interactions energy: -306.491 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.050 local terms energy: -127.968492 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -33.521 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -555.992615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282425 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.177 local terms energy: -165.001416 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -534.794815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.794815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.876484 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.821 local terms energy: -148.617457 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -40.829 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -536.318099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389347 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.860 local terms energy: -155.236131 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -524.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157421 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.517 local terms energy: -141.157985 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -36.797 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: 214 Temperature: 1.100000 Total energy: -522.339856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.339856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.461845 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.063 local terms energy: -152.640287 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -527.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.715420 (E_RNA) where: Base-Base interactions energy: -367.896 where: short stacking energy: -152.414 Base-Backbone interact. energy: 0.027 local terms energy: -159.845873 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -43.831 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: 214 Temperature: 1.200000 Total energy: -509.323853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505925 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.155 local terms energy: -140.285884 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.677665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.244802 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.353 local terms energy: -134.519895 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -449.842810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.991442 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -144.917 Base-Backbone interact. energy: 0.181 local terms energy: -121.348930 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -44.394 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -457.380816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.380816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.161720 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -142.220 Base-Backbone interact. energy: 1.576 local terms energy: -133.684848 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -38.936 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -560.114431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435831 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.689 local terms energy: -165.161947 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -43.856 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -546.979409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119987 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.581 local terms energy: -147.279528 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -550.145883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419872 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.206 local terms energy: -152.230684 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -529.770004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796467 (E_RNA) where: Base-Base interactions energy: -378.778 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.228 local terms energy: -150.790415 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -517.140047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.140047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.229990 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.595 local terms energy: -149.845923 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -517.372239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.372239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525376 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.822 local terms energy: -141.314819 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -509.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.920513 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -147.215 Base-Backbone interact. energy: 1.340 local terms energy: -136.291331 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -487.361239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.361239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796949 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.019 local terms energy: -133.071613 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -38.688 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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -460.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.500423 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.161 local terms energy: -131.149241 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -488.858027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471803 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.135 local terms energy: -132.771361 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -554.707993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.880636 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.210 local terms energy: -160.508083 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -545.824561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066359 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.869 local terms energy: -160.357755 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -543.816944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001058 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.069 local terms energy: -155.800092 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -529.656557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.980953 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.782 local terms energy: -142.915055 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -515.533953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017451 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.532 local terms energy: -142.077983 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -40.679 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: 216 Temperature: 1.150000 Total energy: -516.566087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.566087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.059412 (E_RNA) where: Base-Base interactions energy: -380.741 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.519 local terms energy: -135.799499 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -508.587480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.587480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709202 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -148.313 Base-Backbone interact. energy: 0.748 local terms energy: -155.544270 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -45.406 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -464.294387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.294387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.012971 (E_RNA) where: Base-Base interactions energy: -333.265 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.041 local terms energy: -131.706985 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.404 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -473.260573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.260573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582288 (E_RNA) where: Base-Base interactions energy: -337.644 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.266 local terms energy: -135.671550 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -437.260580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.260580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374477 (E_RNA) where: Base-Base interactions energy: -307.521 where: short stacking energy: -131.998 Base-Backbone interact. energy: -1.118 local terms energy: -129.735174 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.743 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -551.654253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.679562 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -165.363 Base-Backbone interact. energy: -1.006 local terms energy: -158.394205 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -41.208 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -550.468629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483564 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.432 local terms energy: -146.777317 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -40.957 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -538.851821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048610 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.171 local terms energy: -151.323966 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.989 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: 217 Temperature: 1.050000 Total energy: -537.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.150894 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -162.582 Base-Backbone interact. energy: -1.411 local terms energy: -152.705758 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -507.457999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.457999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.178948 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.335 local terms energy: -138.527038 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -525.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972006 (E_RNA) where: Base-Base interactions energy: -379.537 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.807 local terms energy: -145.628292 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -497.642626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892452 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -152.775 Base-Backbone interact. energy: -1.835 local terms energy: -143.014405 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -484.241003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.241003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402044 (E_RNA) where: Base-Base interactions energy: -335.738 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.578 local terms energy: -148.086006 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -428.260525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.260525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.048471 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.813 local terms energy: -115.605022 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -418.961974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.961974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.943208 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.088 local terms energy: -123.967110 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -29.404 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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -558.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132625 (E_RNA) where: Base-Base interactions energy: -395.462 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.072 local terms energy: -162.598963 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -539.201924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.201924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276351 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -155.965 Base-Backbone interact. energy: -1.334 local terms energy: -153.698895 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -541.971790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283513 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.642 local terms energy: -161.587575 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -529.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396603 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.058 local terms energy: -148.482982 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -526.828189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968988 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.566 local terms energy: -137.853896 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -505.756967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.211373 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.514 local terms energy: -139.850487 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -489.751229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.751229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064687 (E_RNA) where: Base-Base interactions energy: -363.571 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.856 local terms energy: -125.637514 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -499.324647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.324647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.870343 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.524 local terms energy: -127.631550 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -442.282317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.282317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.582312 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.074 local terms energy: -124.875650 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -455.283515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.609564 (E_RNA) where: Base-Base interactions energy: -326.590 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.496 local terms energy: -128.523661 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -35.238 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -553.481590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531363 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.485 local terms energy: -160.246813 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -43.515 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: 219 Temperature: 0.950000 Total energy: -526.477159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.477159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957492 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.337 local terms energy: -149.581132 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -532.863764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091246 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.307 local terms energy: -162.900490 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -528.180187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228377 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.789 local terms energy: -148.188019 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -522.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198269 (E_RNA) where: Base-Base interactions energy: -382.744 where: short stacking energy: -154.548 Base-Backbone interact. energy: -1.047 local terms energy: -139.407514 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.362 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -529.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638273 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -161.138 Base-Backbone interact. energy: -1.543 local terms energy: -141.865303 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -509.401818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504117 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.147 local terms energy: -142.112737 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -41.881 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: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -503.731090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.012801 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.589 local terms energy: -138.187611 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -444.532625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.532625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840873 (E_RNA) where: Base-Base interactions energy: -314.747 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.101 local terms energy: -129.992717 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -426.356282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.356282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.840601 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -132.515 Base-Backbone interact. energy: 0.693 local terms energy: -119.147591 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -554.276443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546719 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.271 local terms energy: -156.155909 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -41.850 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: 220 Temperature: 0.950000 Total energy: -529.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.847219 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.720 local terms energy: -155.837442 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -42.490 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -544.879331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443891 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.212 local terms energy: -157.886943 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -43.036 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -516.917310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.917310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208798 (E_RNA) where: Base-Base interactions energy: -361.182 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.577 local terms energy: -155.449519 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -41.132 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -535.248823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.276090 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.656 local terms energy: -139.937107 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -520.535326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631173 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -150.112 Base-Backbone interact. energy: -1.270 local terms energy: -143.939056 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -44.175 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -501.639981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.769940 (E_RNA) where: Base-Base interactions energy: -351.392 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.253 local terms energy: -150.125176 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.682 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -474.286509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.286509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517791 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.847 local terms energy: -127.698052 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -490.080544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248432 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.166 local terms energy: -138.079791 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -36.911 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -425.194930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.194930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.453343 (E_RNA) where: Base-Base interactions energy: -302.294 where: short stacking energy: -129.472 Base-Backbone interact. energy: 0.274 local terms energy: -126.433090 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -559.242658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.242658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299231 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.115 local terms energy: -159.899529 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -42.964 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -548.910003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029441 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.431 local terms energy: -158.036702 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.070 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -519.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953855 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.175 local terms energy: -151.176106 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -41.697 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -527.468824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.468824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679517 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.652 local terms energy: -150.237947 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -503.639707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.639707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002668 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.002 local terms energy: -137.976010 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -506.912703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.912703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.273847 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.002 local terms energy: -149.826458 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -44.944 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: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -491.671063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.194585 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.436 local terms energy: -129.762417 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -487.380606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.380606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904862 (E_RNA) where: Base-Base interactions energy: -344.213 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.458 local terms energy: -143.233240 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -477.528390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.528390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.880991 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.318 local terms energy: -128.284963 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -432.311150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.311150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.437986 (E_RNA) where: Base-Base interactions energy: -298.357 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.728 local terms energy: -133.352774 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -37.169 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -554.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683694 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.188 local terms energy: -162.677871 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -44.259 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -548.503595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633533 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.953 local terms energy: -162.923412 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -44.226 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -541.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688508 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.092 local terms energy: -146.069428 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -521.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.533406 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -158.636 Base-Backbone interact. energy: 0.693 local terms energy: -145.233045 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.320 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: 222 Temperature: 1.100000 Total energy: -530.855735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.855735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047755 (E_RNA) where: Base-Base interactions energy: -378.024 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.174 local terms energy: -152.850182 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -491.537131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984237 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.194 local terms energy: -128.304834 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.450 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -484.698482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.698482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.867964 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.233 local terms energy: -133.260034 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -481.817004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.817004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557360 (E_RNA) where: Base-Base interactions energy: -339.149 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.195 local terms energy: -144.213670 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.740 (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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -453.218966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.218966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448679 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.197 local terms energy: -141.617769 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -44.263 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -472.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.243337 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.090 local terms energy: -128.303997 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -37.377 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -561.100594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223849 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.252 local terms energy: -158.409004 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -545.279785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.279785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465931 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -164.576 Base-Backbone interact. energy: 0.398 local terms energy: -150.174045 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -535.308909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641994 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.859 local terms energy: -144.861500 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -528.863913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102897 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.307 local terms energy: -155.229497 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.464 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -510.637267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.809667 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.247 local terms energy: -140.075013 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -509.386151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479988 (E_RNA) where: Base-Base interactions energy: -366.827 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.739 local terms energy: -141.914090 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -482.894796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983488 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.249 local terms energy: -124.004122 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -494.461405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.461405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.842090 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -145.633 Base-Backbone interact. energy: -1.272 local terms energy: -140.066696 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -430.105259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.315616 (E_RNA) where: Base-Base interactions energy: -308.501 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.040 local terms energy: -126.774271 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.055 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -450.193456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.193456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.597911 (E_RNA) where: Base-Base interactions energy: -319.251 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.516 local terms energy: -130.831671 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.913 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -558.538806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687111 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -166.575 Base-Backbone interact. energy: -1.178 local terms energy: -165.549321 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -549.451476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632162 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.246 local terms energy: -151.921453 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -42.217 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -541.623968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707998 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.036 local terms energy: -155.510263 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -41.640 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -522.381569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446014 (E_RNA) where: Base-Base interactions energy: -377.974 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.328 local terms energy: -144.143432 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -519.609959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751104 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.448 local terms energy: -138.094055 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -509.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568239 (E_RNA) where: Base-Base interactions energy: -369.792 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.490 local terms energy: -139.286356 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.736 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -510.590298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807532 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.100 local terms energy: -146.396891 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -477.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949697 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.332 local terms energy: -125.361125 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -458.923601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.923601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.189422 (E_RNA) where: Base-Base interactions energy: -325.806 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.033 local terms energy: -133.350914 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -432.170468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.170468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.143867 (E_RNA) where: Base-Base interactions energy: -307.948 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.177 local terms energy: -125.019268 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -34.070 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -555.114932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282308 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.601 local terms energy: -162.637989 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.808 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -552.475075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.475075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505102 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.666 local terms energy: -160.346187 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -549.183424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490378 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.750 local terms energy: -146.489390 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -534.390667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.390667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495216 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -152.223 Base-Backbone interact. energy: 0.716 local terms energy: -157.877629 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -44.298 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -521.003279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.243019 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.383 local terms energy: -144.975172 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -500.631480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.631480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095007 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.172 local terms energy: -141.040546 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -496.303879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.303879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.492121 (E_RNA) where: Base-Base interactions energy: -351.045 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.671 local terms energy: -144.776042 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -486.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377824 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.005 local terms energy: -140.189701 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -481.865773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.309259 (E_RNA) where: Base-Base interactions energy: -350.362 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.367 local terms energy: -132.314422 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -41.283 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -479.749730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948361 (E_RNA) where: Base-Base interactions energy: -354.997 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.472 local terms energy: -124.480301 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -38.734 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -556.971899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251344 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.122 local terms energy: -167.691335 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.484 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -545.034312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.034312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276528 (E_RNA) where: Base-Base interactions energy: -386.534 where: short stacking energy: -153.771 Base-Backbone interact. energy: 0.018 local terms energy: -158.760912 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -533.778876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.883241 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.215 local terms energy: -156.554653 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -42.839 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -542.344686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418001 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.430 local terms energy: -154.596562 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -41.846 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -529.796372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.829396 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.459 local terms energy: -150.485934 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -38.822 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -508.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679332 (E_RNA) where: Base-Base interactions energy: -360.804 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.752 local terms energy: -147.123480 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -508.632514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.632514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917903 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.638 local terms energy: -152.537675 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -492.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.690996 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.373 local terms energy: -136.114584 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -40.908 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -483.764521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312484 (E_RNA) where: Base-Base interactions energy: -356.590 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.404 local terms energy: -127.317859 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -444.662068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.662068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.785642 (E_RNA) where: Base-Base interactions energy: -318.911 where: short stacking energy: -123.173 Base-Backbone interact. energy: 0.276 local terms energy: -127.150914 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -553.234391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384604 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.453 local terms energy: -157.525151 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -40.898 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -549.512974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558679 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.312 local terms energy: -153.142876 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -536.654607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757454 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.453 local terms energy: -150.646511 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -40.741 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -532.303223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.303223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.877015 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.077 local terms energy: -149.628236 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -41.303 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -531.430452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.430452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.719558 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.081 local terms energy: -157.548363 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -47.350 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -513.101546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.101546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150737 (E_RNA) where: Base-Base interactions energy: -370.992 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.093 local terms energy: -142.066560 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -36.772 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -501.034632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.034632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263890 (E_RNA) where: Base-Base interactions energy: -352.797 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.430 local terms energy: -148.036826 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -493.410292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.410292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.523121 (E_RNA) where: Base-Base interactions energy: -343.264 where: short stacking energy: -154.265 Base-Backbone interact. energy: 2.700 local terms energy: -152.959500 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -45.604 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -475.696262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.812578 (E_RNA) where: Base-Base interactions energy: -329.394 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.225 local terms energy: -146.193942 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -40.445 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -463.200441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869191 (E_RNA) where: Base-Base interactions energy: -334.101 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.696 local terms energy: -131.072228 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -544.626370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804205 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.325 local terms energy: -157.924581 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -546.306240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.486015 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -163.354 Base-Backbone interact. energy: -1.301 local terms energy: -160.535563 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -42.863 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -536.864451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964571 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.111 local terms energy: -156.782678 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -526.120820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.222312 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.907 local terms energy: -148.545116 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.245 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -521.172147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.172147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.325028 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.789 local terms energy: -147.697175 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -515.672439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897425 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.170 local terms energy: -138.288447 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -486.640932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.640932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.843137 (E_RNA) where: Base-Base interactions energy: -336.652 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.415 local terms energy: -150.775329 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -473.553695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906152 (E_RNA) where: Base-Base interactions energy: -344.501 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.242 local terms energy: -129.162979 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.968 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -441.094317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463900 (E_RNA) where: Base-Base interactions energy: -321.720 where: short stacking energy: -136.184 Base-Backbone interact. energy: 1.336 local terms energy: -121.080695 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -461.674333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.697303 (E_RNA) where: Base-Base interactions energy: -334.320 where: short stacking energy: -142.197 Base-Backbone interact. energy: 1.967 local terms energy: -130.343948 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -36.146 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -561.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177546 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.435 local terms energy: -159.788927 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -44.048 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -551.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029277 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.293 local terms energy: -157.477305 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -544.316505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.404735 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.753 local terms energy: -159.164031 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -531.945463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172321 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -154.445 Base-Backbone interact. energy: -1.417 local terms energy: -147.955857 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -520.414883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.414883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629965 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -153.025 Base-Backbone interact. energy: 0.187 local terms energy: -137.682793 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -38.266 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: 229 Temperature: 1.150000 Total energy: -505.765499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433850 (E_RNA) where: Base-Base interactions energy: -354.114 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.071 local terms energy: -152.248777 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -484.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488768 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.176 local terms energy: -129.628365 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -35.694 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -483.244327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.244327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390271 (E_RNA) where: Base-Base interactions energy: -352.027 where: short stacking energy: -150.372 Base-Backbone interact. energy: -1.172 local terms energy: -130.191436 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -45.275 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -482.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436371 (E_RNA) where: Base-Base interactions energy: -336.236 where: short stacking energy: -154.030 Base-Backbone interact. energy: 0.517 local terms energy: -146.717242 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -428.198096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.198096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380311 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.285 local terms energy: -118.908393 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -32.086 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -555.705494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910057 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.126 local terms energy: -165.337114 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -551.406972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648373 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.711 local terms energy: -160.795038 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -541.448294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.448294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531797 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.803 local terms energy: -152.649951 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -530.293164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.840119 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.795 local terms energy: -148.431661 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -530.830916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.830916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007720 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.265 local terms energy: -154.343829 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -41.825 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: 230 Temperature: 1.150000 Total energy: -507.876765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.057818 (E_RNA) where: Base-Base interactions energy: -372.545 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.067 local terms energy: -135.446336 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -481.216014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.216014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.672935 (E_RNA) where: Base-Base interactions energy: -340.143 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.814 local terms energy: -140.715907 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -41.300 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -452.180318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.180318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618073 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -133.285 Base-Backbone interact. energy: -1.082 local terms energy: -137.475072 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -467.725099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.725099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079392 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.142 local terms energy: -128.652136 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -415.032793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.032793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.626652 (E_RNA) where: Base-Base interactions energy: -301.536 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.358 local terms energy: -114.732627 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -30.424 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -553.085162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.364473 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -161.878 Base-Backbone interact. energy: -1.195 local terms energy: -161.141852 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.905 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -550.147194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365896 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -160.271 Base-Backbone interact. energy: -1.000 local terms energy: -157.886292 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -43.874 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -541.074215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109600 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.310 local terms energy: -156.763514 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -525.079508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361196 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.006 local terms energy: -152.630458 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -41.635 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -523.928981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.948258 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.347 local terms energy: -139.508022 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -493.172218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.172218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477138 (E_RNA) where: Base-Base interactions energy: -349.033 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.020 local terms energy: -144.424891 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.218 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -492.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561924 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.030 local terms energy: -131.692197 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -43.522 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -485.091711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.508447 (E_RNA) where: Base-Base interactions energy: -338.273 where: short stacking energy: -149.564 Base-Backbone interact. energy: -1.582 local terms energy: -145.653768 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -448.084027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.084027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473481 (E_RNA) where: Base-Base interactions energy: -312.183 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.144 local terms energy: -137.147110 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -405.054278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.054278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.477871 (E_RNA) where: Base-Base interactions energy: -312.590 where: short stacking energy: -116.018 Base-Backbone interact. energy: 5.619 local terms energy: -103.507179 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -558.316657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392517 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.883 local terms energy: -153.782496 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -546.546824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752702 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.190 local terms energy: -161.072288 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -534.223429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394840 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.084 local terms energy: -153.609197 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -532.310623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.620594 (E_RNA) where: Base-Base interactions energy: -381.854 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.158 local terms energy: -150.608425 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -503.070446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.239134 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -156.182 Base-Backbone interact. energy: -1.401 local terms energy: -144.763280 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -513.169245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.169245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375304 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.124 local terms energy: -135.876409 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -501.213247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617416 (E_RNA) where: Base-Base interactions energy: -362.124 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.876 local terms energy: -138.617705 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -46.970 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -498.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.605911 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.588 local terms energy: -139.338308 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -451.009790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512427 (E_RNA) where: Base-Base interactions energy: -326.963 where: short stacking energy: -131.660 Base-Backbone interact. energy: 0.155 local terms energy: -124.703986 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -449.476758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.476758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.741700 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.716 local terms energy: -107.431301 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -553.851617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987595 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -162.952 Base-Backbone interact. energy: -1.033 local terms energy: -148.429944 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -43.555 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -554.700368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852681 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -161.627 Base-Backbone interact. energy: -1.022 local terms energy: -157.722661 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -521.816249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888770 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.141 local terms energy: -157.847491 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.894 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -533.705592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.705592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035588 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.732 local terms energy: -159.774658 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -503.693033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.693033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.040411 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.458 local terms energy: -145.838646 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -511.020238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.140908 (E_RNA) where: Base-Base interactions energy: -361.867 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.389 local terms energy: -148.884929 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -482.653669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.653669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.841948 (E_RNA) where: Base-Base interactions energy: -341.903 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.111 local terms energy: -140.827222 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -464.809014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.809014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.986530 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.827 local terms energy: -130.002351 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -437.387220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.387220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.896374 (E_RNA) where: Base-Base interactions energy: -301.744 where: short stacking energy: -117.852 Base-Backbone interact. energy: -0.173 local terms energy: -135.979529 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -457.463710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.463710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.670820 (E_RNA) where: Base-Base interactions energy: -328.394 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.510 local terms energy: -128.766940 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.895 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -558.936490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.936490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470469 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -159.446 Base-Backbone interact. energy: -1.198 local terms energy: -171.176019 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -45.367 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -554.177030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.177030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.246278 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.332 local terms energy: -157.083476 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -542.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.169929 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.605 local terms energy: -154.097776 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -44.234 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -530.660425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055090 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -157.554 Base-Backbone interact. energy: -1.353 local terms energy: -149.859285 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -506.057067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426794 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -162.728 Base-Backbone interact. energy: 0.336 local terms energy: -148.215164 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -501.446735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.446735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.841820 (E_RNA) where: Base-Base interactions energy: -364.030 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.141 local terms energy: -139.670554 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -478.094916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.094916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.289136 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.028 local terms energy: -139.483045 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -484.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.678365 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.076 local terms energy: -139.863703 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -475.818423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383134 (E_RNA) where: Base-Base interactions energy: -355.711 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.530 local terms energy: -123.142059 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -40.284 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -419.770448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.330388 (E_RNA) where: Base-Base interactions energy: -295.462 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.244 local terms energy: -127.624968 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -557.433600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787063 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.935 local terms energy: -161.302687 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -540.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604773 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.237 local terms energy: -155.594429 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -535.889766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390157 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -154.375 Base-Backbone interact. energy: -1.544 local terms energy: -152.786332 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.795 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -539.787009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876078 (E_RNA) where: Base-Base interactions energy: -380.315 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.387 local terms energy: -159.173745 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -516.087285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548780 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.416 local terms energy: -156.326211 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -505.915288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.312093 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.310 local terms energy: -145.173249 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -496.259044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.259044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530859 (E_RNA) where: Base-Base interactions energy: -355.392 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.465 local terms energy: -140.673536 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -493.420562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.420562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.621444 (E_RNA) where: Base-Base interactions energy: -351.955 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.020 local terms energy: -141.647285 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -477.069782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.069782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.816327 (E_RNA) where: Base-Base interactions energy: -342.114 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.275 local terms energy: -135.428004 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -441.143456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.143456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.575771 (E_RNA) where: Base-Base interactions energy: -305.894 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.472 local terms energy: -137.209632 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -544.039613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132055 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.244 local terms energy: -153.627150 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -558.236220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285923 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.417 local terms energy: -161.451668 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -542.734073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865044 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.153 local terms energy: -155.401501 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -535.673449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791244 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.466 local terms energy: -158.760101 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -516.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748840 (E_RNA) where: Base-Base interactions energy: -363.666 where: short stacking energy: -151.925 Base-Backbone interact. energy: 0.589 local terms energy: -154.671809 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -481.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562889 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.831 local terms energy: -134.969829 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 2.226 (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: 236 Temperature: 1.200000 Total energy: -489.465662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.465662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.682153 (E_RNA) where: Base-Base interactions energy: -339.366 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.131 local terms energy: -150.185011 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -453.416477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.416477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.543483 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.457 local terms energy: -125.526808 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -455.834000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.834000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.155934 (E_RNA) where: Base-Base interactions energy: -324.111 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.059 local terms energy: -131.985440 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -456.764156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.933163 (E_RNA) where: Base-Base interactions energy: -337.129 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.732 local terms energy: -120.072181 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -40.296 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -561.581104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658818 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.224 local terms energy: -153.416233 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -42.005 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -552.485226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557665 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.554 local terms energy: -168.030604 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -558.831031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184021 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -164.475 Base-Backbone interact. energy: -1.136 local terms energy: -153.464997 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -525.757949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.802828 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.321 local terms energy: -162.078976 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -45.550 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -531.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.756977 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.623 local terms energy: -156.632643 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -500.131850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.131850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.396972 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -148.575 Base-Backbone interact. energy: -1.444 local terms energy: -131.029032 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -42.360 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -467.588570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.073065 (E_RNA) where: Base-Base interactions energy: -337.552 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.314 local terms energy: -130.207184 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -467.321910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.321910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.112703 (E_RNA) where: Base-Base interactions energy: -327.904 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.780 local terms energy: -139.429028 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -455.686950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.686950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.998803 (E_RNA) where: Base-Base interactions energy: -343.671 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.119 local terms energy: -112.208561 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -37.001 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -431.170862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.170862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.982687 (E_RNA) where: Base-Base interactions energy: -309.700 where: short stacking energy: -111.542 Base-Backbone interact. energy: -1.011 local terms energy: -121.272057 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -555.151044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273064 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.458 local terms energy: -161.798039 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -555.090552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298776 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.427 local terms energy: -156.091883 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -43.523 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -534.527215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551771 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.007 local terms energy: -154.223959 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.015 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -526.638216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.638216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668945 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.002 local terms energy: -154.109601 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -46.574 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -532.570659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.664921 (E_RNA) where: Base-Base interactions energy: -390.995 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.287 local terms energy: -141.382158 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -494.935100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.988803 (E_RNA) where: Base-Base interactions energy: -350.502 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.693 local terms energy: -143.793500 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -468.147180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.147180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.463896 (E_RNA) where: Base-Base interactions energy: -326.452 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.983 local terms energy: -141.028955 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -492.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.884571 (E_RNA) where: Base-Base interactions energy: -355.035 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.048 local terms energy: -137.801828 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -454.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.354240 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.149 local terms energy: -125.688446 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -40.315 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -439.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.295650 (E_RNA) where: Base-Base interactions energy: -318.845 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.908 local terms energy: -120.542482 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -563.228811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412770 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -161.213 Base-Backbone interact. energy: -1.006 local terms energy: -157.891197 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -43.075 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -539.007077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.007077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063540 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.047 local terms energy: -160.941809 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -47.547 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -548.192646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224819 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -162.364 Base-Backbone interact. energy: 0.184 local terms energy: -145.069604 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -39.473 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -526.996105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.996105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.217337 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.774 local terms energy: -157.558949 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -532.050255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250529 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.214 local terms energy: -157.012066 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -511.515846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074448 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -156.602 Base-Backbone interact. energy: 0.333 local terms energy: -130.551712 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -498.492986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.839841 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.492 local terms energy: -129.754317 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -464.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.124624 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -135.047 Base-Backbone interact. energy: -1.219 local terms energy: -127.599332 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -464.507289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.507289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.205726 (E_RNA) where: Base-Base interactions energy: -320.722 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.608 local terms energy: -143.875087 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -38.996 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -439.055238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.581652 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.215 local terms energy: -109.921365 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -548.855282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018079 (E_RNA) where: Base-Base interactions energy: -384.648 where: short stacking energy: -166.750 Base-Backbone interact. energy: 1.544 local terms energy: -165.913569 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -554.763893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.763893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942488 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.215 local terms energy: -156.204136 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -540.978416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.978416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.139544 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -165.272 Base-Backbone interact. energy: 3.264 local terms energy: -154.441122 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -528.263871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.932893 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.491 local terms energy: -152.675988 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -42.082 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: 240 Temperature: 1.100000 Total energy: -518.767684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.767684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.001151 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.009 local terms energy: -143.869750 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -43.150 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -505.720104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.720104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823272 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -148.755 Base-Backbone interact. energy: 1.260 local terms energy: -141.795326 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -496.194407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.194407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.357358 (E_RNA) where: Base-Base interactions energy: -356.676 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.080 local terms energy: -139.601481 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -452.644008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.644008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.107552 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -128.565 Base-Backbone interact. energy: -0.111 local terms energy: -116.172380 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -466.252935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.252935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.587824 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.194 local terms energy: -141.117376 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -454.351310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772575 (E_RNA) where: Base-Base interactions energy: -330.659 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.043 local terms energy: -124.071025 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.849 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -547.007856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.180457 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -178.713 Base-Backbone interact. energy: -0.006 local terms energy: -169.782260 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -543.938574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.938574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595934 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.233 local terms energy: -151.512249 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -43.600 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -532.110618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.110618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.272829 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.026 local terms energy: -150.014055 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -537.416007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.416007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.617255 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.367 local terms energy: -158.301862 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -528.600369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.241355 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.371 local terms energy: -152.938668 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.902367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.902367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.232049 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -148.549 Base-Backbone interact. energy: -1.460 local terms energy: -151.123884 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -486.858127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.530684 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.079 local terms energy: -149.245103 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -37.682 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -495.590030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.590030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781172 (E_RNA) where: Base-Base interactions energy: -355.155 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.181 local terms energy: -140.444624 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -461.167149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.167149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.037700 (E_RNA) where: Base-Base interactions energy: -337.921 where: short stacking energy: -143.980 Base-Backbone interact. energy: 0.290 local terms energy: -124.406786 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -41.045 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -469.195527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.195527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352941 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.355 local terms energy: -132.051745 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.121 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -562.735353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937022 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.221 local terms energy: -159.265305 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -532.846510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091285 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.284 local terms energy: -157.614745 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -545.762235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.007515 (E_RNA) where: Base-Base interactions energy: -386.632 where: short stacking energy: -159.055 Base-Backbone interact. energy: 0.598 local terms energy: -159.973470 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -40.768 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: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -519.689437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.689437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.889511 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.503 local terms energy: -149.317996 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -42.194 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: 242 Temperature: 1.100000 Total energy: -526.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.259571 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.664 local terms energy: -145.695589 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -41.829 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -525.288929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.288929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.638816 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.632 local terms energy: -141.999039 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -480.131717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.811038 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.003 local terms energy: -145.878768 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -44.077 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -485.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.961423 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.247 local terms energy: -133.578426 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -495.833950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.833950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.939577 (E_RNA) where: Base-Base interactions energy: -344.977 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.332 local terms energy: -151.630784 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -425.113508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.113508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.714782 (E_RNA) where: Base-Base interactions energy: -307.512 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.672 local terms energy: -118.874797 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -564.771220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894225 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.874 local terms energy: -167.663238 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -536.512976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571180 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.658 local terms energy: -152.800869 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -532.036287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.036287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113179 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.285 local terms energy: -149.221266 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -533.821933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.020557 (E_RNA) where: Base-Base interactions energy: -379.074 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.084 local terms energy: -154.863128 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -44.652 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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -517.403515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618537 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.601 local terms energy: -150.375538 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -43.605 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -499.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.141596 (E_RNA) where: Base-Base interactions energy: -358.797 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.355 local terms energy: -139.989357 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -506.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.899747 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.216 local terms energy: -138.639230 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -482.575410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.575410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.213283 (E_RNA) where: Base-Base interactions energy: -343.302 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.063 local terms energy: -139.848337 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -460.210323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.210323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.404641 (E_RNA) where: Base-Base interactions energy: -338.337 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.591 local terms energy: -121.476657 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -465.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812502 (E_RNA) where: Base-Base interactions energy: -342.708 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.006 local terms energy: -123.098529 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -41.136 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -553.628240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.628240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109252 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.792 local terms energy: -155.912750 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -541.349408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.685089 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.130 local terms energy: -164.128003 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -47.904 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -536.269718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793310 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.473 local terms energy: -152.118525 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -525.597264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.946636 (E_RNA) where: Base-Base interactions energy: -371.836 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.106 local terms energy: -154.004357 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -43.276 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -513.618205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.618205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110367 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -164.915 Base-Backbone interact. energy: 0.584 local terms energy: -149.943675 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -512.898748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322137 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -160.311 Base-Backbone interact. energy: 0.171 local terms energy: -147.235193 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -43.912 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -487.530089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.530089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.153286 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.716 local terms energy: -143.430311 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -485.298905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.592697 (E_RNA) where: Base-Base interactions energy: -348.670 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.664 local terms energy: -136.259301 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -473.051743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.051743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.491928 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -142.862 Base-Backbone interact. energy: 0.233 local terms energy: -127.854147 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -472.496334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.496334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.693546 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.202 local terms energy: -121.877103 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -40.478 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -559.325196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.325196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628164 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.577 local terms energy: -155.821078 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -537.675890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.675890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.821785 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.802 local terms energy: -161.346005 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -541.072545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365246 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -169.923 Base-Backbone interact. energy: 1.484 local terms energy: -159.169431 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -533.640922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.640922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.889334 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.129 local terms energy: -145.760111 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -525.552520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688588 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -162.970 Base-Backbone interact. energy: 0.067 local terms energy: -150.161762 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -511.011348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.011348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.355548 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -157.192 Base-Backbone interact. energy: -1.582 local terms energy: -152.976296 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -485.752004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.752004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.105181 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.185 local terms energy: -146.288412 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -42.734 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -496.874062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.874062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.364042 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.411 local terms energy: -145.717922 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -43.809 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -485.914441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.482135 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.091 local terms energy: -146.528822 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -441.430396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.430396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.774944 (E_RNA) where: Base-Base interactions energy: -322.535 where: short stacking energy: -126.447 Base-Backbone interact. energy: 1.310 local terms energy: -120.550544 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -29.946 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -559.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642617 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.625 local terms energy: -153.178005 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -550.927698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.980848 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.099 local terms energy: -162.267171 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -42.931 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -531.657352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.657352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896158 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.103 local terms energy: -156.230324 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -43.584 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -536.534043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.534043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674792 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.435 local terms energy: -160.039599 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -509.706392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.706392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.827364 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.598 local terms energy: -139.907643 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -515.869537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410424 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.035 local terms energy: -140.735946 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -499.567843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741107 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.387 local terms energy: -139.072347 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -483.107823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.107823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414214 (E_RNA) where: Base-Base interactions energy: -337.943 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.168 local terms energy: -145.303081 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -477.508681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.508681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.779389 (E_RNA) where: Base-Base interactions energy: -346.125 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.096 local terms energy: -131.557819 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.811 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -432.477084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.477084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.691051 (E_RNA) where: Base-Base interactions energy: -307.593 where: short stacking energy: -125.509 Base-Backbone interact. energy: 0.261 local terms energy: -127.358816 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -29.253 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -558.477728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642437 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -161.940 Base-Backbone interact. energy: 0.253 local terms energy: -157.370530 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -43.782 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -539.195666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.210100 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.289 local terms energy: -159.852691 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -533.137869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.137869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255942 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -164.160 Base-Backbone interact. energy: -3.294 local terms energy: -152.454095 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -538.930458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.930458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318392 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.248 local terms energy: -160.939220 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -523.521548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619345 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.469 local terms energy: -138.816328 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.254 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -503.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881103 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.075 local terms energy: -148.877633 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -468.930906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.930906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.444131 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.517 local terms energy: -137.272421 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -487.295825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.295825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.608710 (E_RNA) where: Base-Base interactions energy: -345.039 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.386 local terms energy: -143.184448 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -478.477409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.153883 (E_RNA) where: Base-Base interactions energy: -341.935 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.661 local terms energy: -136.557623 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.482 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -394.511807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.511807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484385 (E_RNA) where: Base-Base interactions energy: -282.876 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.793 local terms energy: -113.815408 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -551.089127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127009 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.141 local terms energy: -158.137844 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -551.436539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623809 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -167.437 Base-Backbone interact. energy: 0.899 local terms energy: -151.156070 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -537.499985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.499985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609170 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -167.405 Base-Backbone interact. energy: 2.665 local terms energy: -169.931073 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -529.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106448 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -164.921 Base-Backbone interact. energy: 0.206 local terms energy: -138.072416 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -42.675 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -516.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229371 (E_RNA) where: Base-Base interactions energy: -368.973 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.107 local terms energy: -149.149106 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -522.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.805294 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.234 local terms energy: -145.393661 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.566 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -485.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642003 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.097 local terms energy: -129.775117 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -40.099 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -446.790920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.790920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.605624 (E_RNA) where: Base-Base interactions energy: -322.241 where: short stacking energy: -132.400 Base-Backbone interact. energy: -0.804 local terms energy: -124.560829 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.645 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: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -438.742460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.742460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445411 (E_RNA) where: Base-Base interactions energy: -319.033 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.291 local terms energy: -120.121140 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -481.758804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.758804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.154544 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.260 local terms energy: -134.644038 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -43.029 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -553.684269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768838 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.793 local terms energy: -174.007927 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -45.750 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: 249 Temperature: 0.950000 Total energy: -532.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.940559 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.102 local terms energy: -153.703530 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -550.149679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199179 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.137 local terms energy: -158.652421 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -534.176805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371752 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.952 local terms energy: -151.944842 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -508.993554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.993554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061407 (E_RNA) where: Base-Base interactions energy: -370.058 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.402 local terms energy: -138.601575 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -42.493 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -482.791237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.791237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.298562 (E_RNA) where: Base-Base interactions energy: -343.046 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.663 local terms energy: -139.589340 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -38.640 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -478.116457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.116457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493100 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -146.078 Base-Backbone interact. energy: 0.043 local terms energy: -140.313428 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -442.735360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.735360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.932185 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.200 local terms energy: -130.243050 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -41.137 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -442.243361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.243361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.993660 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -122.341 Base-Backbone interact. energy: 0.049 local terms energy: -126.115261 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -30.309 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -428.742116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.742116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.453578 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -132.375 Base-Backbone interact. energy: -0.476 local terms energy: -128.114453 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -547.076327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140439 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.421 local terms energy: -156.541730 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.108 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -534.631080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685132 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.989 local terms energy: -153.269675 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -550.242385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348263 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.810 local terms energy: -151.680424 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -535.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.807721 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.235 local terms energy: -155.276278 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -520.048701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.048701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.208316 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.489 local terms energy: -142.976966 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -40.840 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -483.328197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.328197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.578584 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.203 local terms energy: -144.376578 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -498.763388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319915 (E_RNA) where: Base-Base interactions energy: -361.415 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.418 local terms energy: -137.487033 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -480.128513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.128513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627813 (E_RNA) where: Base-Base interactions energy: -334.880 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.233 local terms energy: -145.515065 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -456.937193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440829 (E_RNA) where: Base-Base interactions energy: -330.378 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.059 local terms energy: -127.003478 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -415.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.771198 (E_RNA) where: Base-Base interactions energy: -302.074 where: short stacking energy: -127.529 Base-Backbone interact. energy: 1.083 local terms energy: -115.780714 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -546.980971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.980971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234767 (E_RNA) where: Base-Base interactions energy: -393.759 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.996 local terms energy: -152.479883 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -41.926 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -558.381943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491605 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -165.136 Base-Backbone interact. energy: 0.450 local terms energy: -157.604320 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -544.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547352 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.223 local terms energy: -158.611967 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -43.021 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -539.008057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473398 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.200 local terms energy: -163.373679 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -529.610482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107285 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -155.180 Base-Backbone interact. energy: -1.480 local terms energy: -144.956822 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -44.596 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -501.254797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.564887 (E_RNA) where: Base-Base interactions energy: -349.458 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.071 local terms energy: -152.036751 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -483.427736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.427736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.614903 (E_RNA) where: Base-Base interactions energy: -350.856 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.157 local terms energy: -132.601820 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -471.193801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.193801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.257050 (E_RNA) where: Base-Base interactions energy: -341.755 where: short stacking energy: -128.085 Base-Backbone interact. energy: 1.643 local terms energy: -131.145527 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -35.791 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -474.210399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.317071 (E_RNA) where: Base-Base interactions energy: -336.716 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.501 local terms energy: -137.099766 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -410.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.009395 (E_RNA) where: Base-Base interactions energy: -296.743 where: short stacking energy: -116.879 Base-Backbone interact. energy: -1.087 local terms energy: -113.179638 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -27.917 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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -550.321850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481032 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -164.221 Base-Backbone interact. energy: 0.178 local terms energy: -158.647838 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -44.337 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -554.955083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015220 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.933 local terms energy: -158.253782 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -41.373 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: 252 Temperature: 1.000000 Total energy: -542.149743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.149743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328511 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.561 local terms energy: -153.080808 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -44.385 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -536.780551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.895956 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -157.059 Base-Backbone interact. energy: 0.678 local terms energy: -154.628327 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -43.306 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -524.931049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.931049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986602 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.244 local terms energy: -156.101500 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -527.481679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.737348 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.097 local terms energy: -145.608608 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -45.350 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -498.129128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.129128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761450 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -155.264 Base-Backbone interact. energy: 0.269 local terms energy: -139.698051 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -44.013 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -462.989723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.989723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.324023 (E_RNA) where: Base-Base interactions energy: -331.666 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.555 local terms energy: -131.102278 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -457.584555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.584555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.845459 (E_RNA) where: Base-Base interactions energy: -320.697 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.551 local terms energy: -136.597200 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -428.259822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.259822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.634483 (E_RNA) where: Base-Base interactions energy: -301.786 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.284 local terms energy: -126.564515 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -32.792 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: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -546.679839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904417 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.839 local terms energy: -155.357003 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -547.145522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349417 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.268 local terms energy: -152.089674 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -40.803 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -555.574078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.574078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648393 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.611 local terms energy: -148.817194 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -527.154759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.154759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229615 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.720 local terms energy: -162.706743 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -527.945951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322409 (E_RNA) where: Base-Base interactions energy: -372.015 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.482 local terms energy: -155.826130 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -502.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216644 (E_RNA) where: Base-Base interactions energy: -362.866 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.726 local terms energy: -138.624945 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.637 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -510.205912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.205912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384283 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.755 local terms energy: -138.673196 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -43.867 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -484.016577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.016577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222139 (E_RNA) where: Base-Base interactions energy: -355.287 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.021 local terms energy: -128.913556 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -450.866149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.866149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015857 (E_RNA) where: Base-Base interactions energy: -331.280 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.328 local terms energy: -119.407333 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -454.111968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.111968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608825 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.371 local terms energy: -128.544742 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -30.443 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -554.209393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.209393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240118 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.593 local terms energy: -153.873107 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -543.824082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.824082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162258 (E_RNA) where: Base-Base interactions energy: -381.738 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.688 local terms energy: -161.736508 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -544.449770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.449770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477456 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -153.971 Base-Backbone interact. energy: 0.294 local terms energy: -151.268906 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -37.821 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: 254 Temperature: 1.050000 Total energy: -531.347520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.347520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.449661 (E_RNA) where: Base-Base interactions energy: -374.920 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.169 local terms energy: -156.360832 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -521.777470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.777470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.113875 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.641 local terms energy: -139.718732 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -513.821998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.921748 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.144 local terms energy: -147.611965 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -508.950297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.950297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099407 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.031 local terms energy: -139.157510 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -503.865457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.865457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.990521 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.236 local terms energy: -141.825883 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -426.235548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.235548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.112456 (E_RNA) where: Base-Base interactions energy: -301.081 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.211 local terms energy: -125.819680 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -32.159 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -450.290604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.290604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.471099 (E_RNA) where: Base-Base interactions energy: -325.050 where: short stacking energy: -134.717 Base-Backbone interact. energy: -0.474 local terms energy: -124.946643 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -35.710 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -558.097360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.097360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314016 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.888 local terms energy: -150.241180 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -565.569190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635519 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.163 local terms energy: -151.545600 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -547.468582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671679 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.102 local terms energy: -152.030062 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -527.878401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.878401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974427 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.358 local terms energy: -150.790169 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -41.045 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: 255 Temperature: 1.100000 Total energy: -531.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056535 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.472 local terms energy: -137.310406 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.819 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -515.848158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.899180 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -155.305 Base-Backbone interact. energy: -1.303 local terms energy: -145.892096 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -497.819044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.819044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016387 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.018 local terms energy: -138.175999 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -447.562708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.031525 (E_RNA) where: Base-Base interactions energy: -309.010 where: short stacking energy: -122.132 Base-Backbone interact. energy: -1.163 local terms energy: -137.859206 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -477.804873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.804873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.315763 (E_RNA) where: Base-Base interactions energy: -336.290 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.055 local terms energy: -142.970546 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -423.224615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.224615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.545931 (E_RNA) where: Base-Base interactions energy: -315.741 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.489 local terms energy: -108.315511 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -555.249300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378602 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.759 local terms energy: -161.317867 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -542.254364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611535 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -159.108 Base-Backbone interact. energy: -1.574 local terms energy: -164.783007 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -539.442964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.535759 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.264 local terms energy: -152.172606 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -41.890 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -537.543858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945850 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.163 local terms energy: -144.336097 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -533.762925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919260 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.400 local terms energy: -141.607147 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.488 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -504.335768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336606 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.354 local terms energy: -137.599053 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -501.491065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.020894 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -160.049 Base-Backbone interact. energy: 0.841 local terms energy: -146.467521 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -448.119625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.119625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.705618 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -125.114 Base-Backbone interact. energy: -0.037 local terms energy: -144.009821 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -485.739963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065415 (E_RNA) where: Base-Base interactions energy: -344.708 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.147 local terms energy: -141.209812 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -432.016148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.324066 (E_RNA) where: Base-Base interactions energy: -309.059 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.960 local terms energy: -123.304847 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -555.377085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.397698 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.354 local terms energy: -151.516963 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -40.719 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -541.220467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311075 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.485 local terms energy: -152.567046 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -43.208 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -545.474469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.474469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579117 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.684 local terms energy: -163.470700 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -533.997030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.997030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.849507 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -157.468 Base-Backbone interact. energy: -1.422 local terms energy: -154.374212 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -523.581473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.683210 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.103 local terms energy: -150.911677 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -43.481 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -504.134428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397151 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.100 local terms energy: -142.385111 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -512.008697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.361951 (E_RNA) where: Base-Base interactions energy: -361.634 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.092 local terms energy: -150.635592 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.708 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: 257 Temperature: 1.250000 Total energy: -475.368906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.368906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.739084 (E_RNA) where: Base-Base interactions energy: -343.671 where: short stacking energy: -151.278 Base-Backbone interact. energy: 0.322 local terms energy: -132.390664 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -457.639096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.639096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.268644 (E_RNA) where: Base-Base interactions energy: -329.509 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.357 local terms energy: -128.402885 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -459.732666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.732666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080526 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.216 local terms energy: -137.223858 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -32.032 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -551.679301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812784 (E_RNA) where: Base-Base interactions energy: -381.560 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.083 local terms energy: -170.168897 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -545.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016350 (E_RNA) where: Base-Base interactions energy: -389.560 where: short stacking energy: -160.105 Base-Backbone interact. energy: -1.170 local terms energy: -155.286121 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -41.806 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -536.257276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375671 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.431 local terms energy: -148.057928 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -42.838 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -543.348007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.570100 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.073 local terms energy: -158.181997 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -41.551 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -508.810304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.810304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.022426 (E_RNA) where: Base-Base interactions energy: -363.454 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.376 local terms energy: -145.192230 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -41.644 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -507.944127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.944127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995352 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.100 local terms energy: -146.651688 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -517.057521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.057521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069730 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.651 local terms energy: -131.831642 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -462.380059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.380059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.060623 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -132.999 Base-Backbone interact. energy: 1.094 local terms energy: -111.970031 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -26.403 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -430.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.337012 (E_RNA) where: Base-Base interactions energy: -307.998 where: short stacking energy: -126.980 Base-Backbone interact. energy: -0.589 local terms energy: -125.749912 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -416.536003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.536003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.742697 (E_RNA) where: Base-Base interactions energy: -296.530 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.602 local terms energy: -120.610718 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -554.674556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769234 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.333 local terms energy: -159.776517 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -545.540738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.797353 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.349 local terms energy: -156.130793 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -43.533 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -547.708725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.708725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835334 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.542 local terms energy: -156.397228 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -527.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496081 (E_RNA) where: Base-Base interactions energy: -381.401 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.363 local terms energy: -145.731997 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -36.483 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -527.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892848 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -158.665 Base-Backbone interact. energy: -1.220 local terms energy: -151.827249 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -521.816433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098133 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -150.276 Base-Backbone interact. energy: -1.337 local terms energy: -142.942101 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -517.007186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.395824 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.187 local terms energy: -148.364433 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -443.677179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.677179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.762654 (E_RNA) where: Base-Base interactions energy: -311.093 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.437 local terms energy: -132.232565 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -36.189 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -484.388758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.766431 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.837 local terms energy: -135.926510 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.981 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -421.478031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.478031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.619834 (E_RNA) where: Base-Base interactions energy: -304.878 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.554 local terms energy: -118.188161 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -32.730 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -565.667923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.667923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690476 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -168.134 Base-Backbone interact. energy: 0.152 local terms energy: -154.395358 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -550.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567902 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.741 local terms energy: -150.618338 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -43.301 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -537.399225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481582 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -152.654 Base-Backbone interact. energy: -1.136 local terms energy: -154.249198 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -533.792609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128707 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.399 local terms energy: -150.460149 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -523.459403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.459403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556309 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -151.176 Base-Backbone interact. energy: -1.507 local terms energy: -147.754449 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -39.630 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -525.958387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549812 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.258 local terms energy: -148.706371 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -506.475367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.475367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570858 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.384 local terms energy: -142.712752 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -450.698041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.698041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826485 (E_RNA) where: Base-Base interactions energy: -332.344 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.157 local terms energy: -118.325585 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -34.862 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -439.839114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.839114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.240272 (E_RNA) where: Base-Base interactions energy: -318.187 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.690 local terms energy: -121.363573 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -31.495 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -454.188253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.188253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851593 (E_RNA) where: Base-Base interactions energy: -337.358 where: short stacking energy: -140.088 Base-Backbone interact. energy: 1.715 local terms energy: -119.208803 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -36.955 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: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -559.784330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932806 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.546 local terms energy: -144.155951 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -548.174573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258522 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.437 local terms energy: -146.428331 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -529.526053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888078 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -160.225 Base-Backbone interact. energy: -1.341 local terms energy: -147.181066 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -518.226013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518687 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.789 local terms energy: -146.014695 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -36.657 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -514.396388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.396388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567987 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.366 local terms energy: -147.498103 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -515.570883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.570883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896467 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.665 local terms energy: -147.301055 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -517.888083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076868 (E_RNA) where: Base-Base interactions energy: -379.348 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.711 local terms energy: -138.018326 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -41.206 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -481.228781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.653766 (E_RNA) where: Base-Base interactions energy: -345.370 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.356 local terms energy: -135.927493 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -39.149 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: 261 Temperature: 1.300000 Total energy: -444.443085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.443085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.610959 (E_RNA) where: Base-Base interactions energy: -318.442 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.217 local terms energy: -127.951742 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -456.138933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.138933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.340487 (E_RNA) where: Base-Base interactions energy: -332.314 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.330 local terms energy: -123.696658 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -559.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066271 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -163.536 Base-Backbone interact. energy: -1.463 local terms energy: -161.757470 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -543.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126734 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.115 local terms energy: -149.013826 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -40.760 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -539.180103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383154 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.133 local terms energy: -163.239917 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -524.156529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411169 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.797 local terms energy: -143.940857 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -516.410050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745949 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.033 local terms energy: -147.136014 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -516.477759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.620117 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.506 local terms energy: -141.707061 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -38.995 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -490.951407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.951407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223373 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.967 local terms energy: -134.564297 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -479.536198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.536198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865557 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.103 local terms energy: -139.117829 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -464.772621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.772621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.151794 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -137.697 Base-Backbone interact. energy: 0.553 local terms energy: -135.695108 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -430.000744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.910533 (E_RNA) where: Base-Base interactions energy: -301.680 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.735 local terms energy: -134.494988 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 6.910 (S_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: 263 Temperature: 0.900000 Total energy: -568.928858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.928858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107685 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.236 local terms energy: -154.234638 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -548.813407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.012463 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.129 local terms energy: -155.926111 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -38.209 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -534.968419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.098458 (E_RNA) where: Base-Base interactions energy: -384.035 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.233 local terms energy: -150.830517 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.564 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -514.379527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712138 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -160.450 Base-Backbone interact. energy: 4.006 local terms energy: -147.967806 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -532.064566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143129 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -158.718 Base-Backbone interact. energy: -1.283 local terms energy: -148.262779 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -512.349524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.467153 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.472 local terms energy: -133.927219 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -39.262 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -481.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.668578 (E_RNA) where: Base-Base interactions energy: -347.394 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.190 local terms energy: -134.083971 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -454.078646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.078646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.045842 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.265 local terms energy: -122.769523 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -463.345391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.790210 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.218 local terms energy: -132.828256 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -412.121560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.121560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.228434 (E_RNA) where: Base-Base interactions energy: -308.119 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.644 local terms energy: -105.465630 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -556.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813528 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.397 local terms energy: -161.932903 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -562.601684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903440 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.266 local terms energy: -156.068330 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -41.669 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -530.118471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.118471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.508557 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.271 local terms energy: -150.949214 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -534.146349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.146349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436043 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.719 local terms energy: -151.580494 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -502.844052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032069 (E_RNA) where: Base-Base interactions energy: -366.156 where: short stacking energy: -144.642 Base-Backbone interact. energy: -2.817 local terms energy: -134.059054 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -531.884609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.472202 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.013 local terms energy: -154.420808 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -486.635602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029598 (E_RNA) where: Base-Base interactions energy: -354.258 where: short stacking energy: -152.658 Base-Backbone interact. energy: 1.070 local terms energy: -133.841470 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -455.360916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.360916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.008454 (E_RNA) where: Base-Base interactions energy: -331.460 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.641 local terms energy: -123.907404 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -427.333094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.333094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.818376 (E_RNA) where: Base-Base interactions energy: -302.414 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.805 local terms energy: -124.598930 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -29.771 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -453.805168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065675 (E_RNA) where: Base-Base interactions energy: -330.005 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.381 local terms energy: -123.679399 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -35.456 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -561.511655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.511655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551217 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.230 local terms energy: -159.712939 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -42.845 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -548.045961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060950 (E_RNA) where: Base-Base interactions energy: -389.832 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.130 local terms energy: -158.098614 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -42.773 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -533.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.784358 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.188 local terms energy: -149.261557 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.610 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: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -522.386876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.386876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449201 (E_RNA) where: Base-Base interactions energy: -371.860 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.355 local terms energy: -150.234473 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -37.025 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -528.350045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522726 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -156.474 Base-Backbone interact. energy: 1.057 local terms energy: -147.545919 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -37.222 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -503.332159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.332159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.866989 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.251 local terms energy: -142.148467 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -481.032871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.032871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.734361 (E_RNA) where: Base-Base interactions energy: -346.925 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.068 local terms energy: -134.741474 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -479.788339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.788339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499989 (E_RNA) where: Base-Base interactions energy: -339.201 where: short stacking energy: -147.825 Base-Backbone interact. energy: -2.020 local terms energy: -139.278325 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -430.527202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.527202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725580 (E_RNA) where: Base-Base interactions energy: -312.528 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.170 local terms energy: -122.027661 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -462.782255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.782255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204340 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.084 local terms energy: -124.991250 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -555.651408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744332 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.449 local terms energy: -157.191685 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -551.469210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665273 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.597 local terms energy: -158.688109 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -529.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.641945 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.114 local terms energy: -152.467136 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -526.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690934 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.383 local terms energy: -151.379562 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -525.423312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.423312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.426855 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.116 local terms energy: -141.272368 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -502.446661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.446661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650482 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.993 local terms energy: -128.780652 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -488.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.239404 (E_RNA) where: Base-Base interactions energy: -339.770 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.031 local terms energy: -148.437796 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -485.938469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.418967 (E_RNA) where: Base-Base interactions energy: -348.191 where: short stacking energy: -144.221 Base-Backbone interact. energy: 1.638 local terms energy: -139.866069 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -443.080686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.080686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.724190 (E_RNA) where: Base-Base interactions energy: -332.373 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.302 local terms energy: -113.049382 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -411.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.243100 (E_RNA) where: Base-Base interactions energy: -311.235 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.072 local terms energy: -102.935939 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -560.744729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835922 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.638 local terms energy: -148.363661 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -39.949 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -552.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114445 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.798 local terms energy: -153.800687 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -38.464 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -541.582088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.690012 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.176 local terms energy: -159.822195 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -524.069102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.069102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380278 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.757 local terms energy: -153.588998 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -528.474865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593486 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.147 local terms energy: -149.881716 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -512.541764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.541764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.125880 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.177 local terms energy: -136.036225 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.984 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -511.634092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837784 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.564 local terms energy: -159.278281 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -462.731214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.731214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.293014 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.343 local terms energy: -134.284175 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -40.434 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -468.854317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725801 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.251 local terms energy: -129.836388 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -31.627 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -423.005031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.124884 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.347 local terms energy: -119.063232 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 5.120 (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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -556.689651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868996 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -168.597 Base-Backbone interact. energy: 0.410 local terms energy: -154.809393 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -560.841446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063334 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.727 local terms energy: -150.077847 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -536.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541262 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.083 local terms energy: -152.870843 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -45.731 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: 268 Temperature: 1.050000 Total energy: -524.233126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.329248 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.319 local terms energy: -145.592700 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -35.966 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -506.537388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549245 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.046 local terms energy: -131.857655 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -518.577201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.577201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.871914 (E_RNA) where: Base-Base interactions energy: -368.266 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.004 local terms energy: -150.601948 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -42.912 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -495.259585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.526919 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -144.517 Base-Backbone interact. energy: -1.498 local terms energy: -135.802468 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169872 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -153.213 Base-Backbone interact. energy: -1.259 local terms energy: -140.522131 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -471.036233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.036233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474684 (E_RNA) where: Base-Base interactions energy: -334.042 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.901 local terms energy: -138.531858 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -421.504726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.504726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.758165 (E_RNA) where: Base-Base interactions energy: -300.257 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.857 local terms energy: -120.644503 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -25.057 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: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -548.423840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.423840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482511 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.855 local terms energy: -156.221773 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -42.297 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -553.629263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775945 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.090 local terms energy: -156.469488 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -44.505 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -539.964929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972532 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.119 local terms energy: -146.069646 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -529.350662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.350662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600696 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.342 local terms energy: -157.963928 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -41.366 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -512.649094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.762420 (E_RNA) where: Base-Base interactions energy: -378.333 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.393 local terms energy: -134.037026 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -504.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.382254 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.039 local terms energy: -151.974236 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -505.435604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.435604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185857 (E_RNA) where: Base-Base interactions energy: -363.154 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.834 local terms energy: -142.197162 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.597 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -500.603685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.741424 (E_RNA) where: Base-Base interactions energy: -358.998 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.257 local terms energy: -142.486465 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -412.308490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.308490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413352 (E_RNA) where: Base-Base interactions energy: -292.365 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.343 local terms energy: -122.704919 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 3.105 (S_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: 269 Temperature: 1.350000 Total energy: -440.275731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.275731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.281939 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.227 local terms energy: -103.932421 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -550.177143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177143 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.346 local terms energy: -151.570931 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -549.577536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631463 (E_RNA) where: Base-Base interactions energy: -391.695 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.534 local terms energy: -157.402337 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -528.348487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.348487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526875 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.372 local terms energy: -142.238166 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.868 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -531.538960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.681477 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.568 local terms energy: -145.510716 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -43.354 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -522.975548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.975548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.164569 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -163.976 Base-Backbone interact. energy: -1.379 local terms energy: -151.740433 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -506.388617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.388617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328967 (E_RNA) where: Base-Base interactions energy: -361.646 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.050 local terms energy: -145.632535 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -486.656456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.656456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020973 (E_RNA) where: Base-Base interactions energy: -351.865 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.115 local terms energy: -135.041431 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -478.493569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.642700 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.162 local terms energy: -129.050456 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -425.560625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.560625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.284058 (E_RNA) where: Base-Base interactions energy: -310.518 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.272 local terms energy: -115.494842 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -411.642946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.642946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.064524 (E_RNA) where: Base-Base interactions energy: -301.223 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.201 local terms energy: -111.641143 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -558.220160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318487 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.104 local terms energy: -149.606946 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -545.499080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574455 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.639 local terms energy: -150.429109 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -542.218720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.395996 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.494 local terms energy: -147.671868 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -534.455665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.455665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664127 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.669 local terms energy: -158.402149 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.310 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -533.190460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332037 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -155.307 Base-Backbone interact. energy: 0.305 local terms energy: -143.752375 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.144 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -510.048270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638896 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -157.614 Base-Backbone interact. energy: 0.394 local terms energy: -150.115245 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -502.423114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.584171 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.642 local terms energy: -139.103756 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -490.017958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.017958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.243045 (E_RNA) where: Base-Base interactions energy: -347.817 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.188 local terms energy: -142.238830 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -439.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099727 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.487 local terms energy: -118.508006 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -34.048 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -448.918571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.918571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.693281 (E_RNA) where: Base-Base interactions energy: -321.988 where: short stacking energy: -133.116 Base-Backbone interact. energy: 0.568 local terms energy: -128.273129 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -33.718 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -544.475526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540776 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.224 local terms energy: -148.918005 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -537.045963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.045963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.153822 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -155.052 Base-Backbone interact. energy: -1.079 local terms energy: -153.592243 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -40.924 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -542.899369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.899369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.191650 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.922 local terms energy: -155.755748 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -41.151 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -536.424790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.424790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512398 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.877 local terms energy: -144.244801 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.053 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -523.494723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.722922 (E_RNA) where: Base-Base interactions energy: -379.577 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.544 local terms energy: -143.601431 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.411 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -516.066800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.066800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.370174 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.020 local terms energy: -151.834164 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -496.716611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863142 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.380 local terms energy: -142.533732 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -485.099662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.099662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.286365 (E_RNA) where: Base-Base interactions energy: -343.521 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.264 local terms energy: -141.500817 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -431.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.404997 (E_RNA) where: Base-Base interactions energy: -290.743 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.417 local terms energy: -141.245420 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -30.743 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -438.867706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.451737 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -129.538 Base-Backbone interact. energy: 0.201 local terms energy: -124.084705 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -31.375 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -549.809185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884038 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -159.536 Base-Backbone interact. energy: -1.756 local terms energy: -151.714754 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -549.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.039627 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.506 local terms energy: -157.834949 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -549.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.171378 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.183 local terms energy: -153.600523 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -43.362 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -528.122927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.122927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386871 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.480 local terms energy: -134.230445 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -520.682463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863293 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -150.066 Base-Backbone interact. energy: -1.221 local terms energy: -142.062395 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -510.356620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.841993 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.153 local terms energy: -144.747199 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -503.005754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.005754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229845 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.693 local terms energy: -145.230389 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -487.986805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.830249 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.476 local terms energy: -135.037814 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -452.050305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.050305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.122812 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -135.331 Base-Backbone interact. energy: -1.240 local terms energy: -139.803250 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -425.201071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.201071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.369913 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -126.135 Base-Backbone interact. energy: 2.778 local terms energy: -121.449220 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -28.278 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -558.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.632226 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.850 local terms energy: -153.082168 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -542.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607952 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.699 local terms energy: -155.732661 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -538.142207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.142207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.489534 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.992 local terms energy: -150.548106 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -524.900874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.900874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.053045 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -161.810 Base-Backbone interact. energy: 0.079 local terms energy: -158.416085 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -529.822969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.822969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137915 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.150 local terms energy: -150.894929 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -508.459804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.459804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519845 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -148.933 Base-Backbone interact. energy: -1.428 local terms energy: -143.586580 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -498.608783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.132218 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.378 local terms energy: -151.718535 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -490.209114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.209114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.205336 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.128 local terms energy: -140.257863 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 1.996 (S_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: 274 Temperature: 1.300000 Total energy: -435.096794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.096794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.952659 (E_RNA) where: Base-Base interactions energy: -314.120 where: short stacking energy: -127.896 Base-Backbone interact. energy: -1.029 local terms energy: -124.803681 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -432.866689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.866689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.514473 (E_RNA) where: Base-Base interactions energy: -314.230 where: short stacking energy: -129.906 Base-Backbone interact. energy: 0.792 local terms energy: -120.076599 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -30.117 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -557.045200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088553 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.443 local terms energy: -144.823511 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -548.761557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.761557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820333 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -164.083 Base-Backbone interact. energy: -1.008 local terms energy: -149.299976 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -525.770353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.804440 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.363 local terms energy: -154.190668 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -45.557 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -528.158413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561791 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.233 local terms energy: -147.946941 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -514.557600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726133 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.387 local terms energy: -155.984727 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -46.743 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -507.625781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.625781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222509 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -155.209 Base-Backbone interact. energy: -1.434 local terms energy: -138.764507 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -504.735615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891247 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.126 local terms energy: -137.898876 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -426.774268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.774268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261549 (E_RNA) where: Base-Base interactions energy: -303.146 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.265 local terms energy: -128.850821 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 5.487 (S_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: 275 Temperature: 1.300000 Total energy: -461.385373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.385373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.412901 (E_RNA) where: Base-Base interactions energy: -352.426 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.125 local terms energy: -108.861361 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -35.026 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -447.600910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.600910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.384540 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.406 local terms energy: -129.574619 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -557.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142599 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.819 local terms energy: -159.689200 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -41.331 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -539.225658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736053 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.508 local terms energy: -151.064497 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -529.327573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.450903 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -164.671 Base-Backbone interact. energy: 0.137 local terms energy: -154.968850 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -518.358937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658070 (E_RNA) where: Base-Base interactions energy: -375.863 where: short stacking energy: -165.856 Base-Backbone interact. energy: 0.213 local terms energy: -143.007245 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -44.208 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: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -496.324739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.324739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351734 (E_RNA) where: Base-Base interactions energy: -352.980 where: short stacking energy: -147.525 Base-Backbone interact. energy: -1.611 local terms energy: -141.761216 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -513.414608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.414608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.605073 (E_RNA) where: Base-Base interactions energy: -366.566 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.825 local terms energy: -146.213440 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -491.902444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.902444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262477 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.120 local terms energy: -129.342014 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -399.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.428984 (E_RNA) where: Base-Base interactions energy: -279.486 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.122 local terms energy: -121.821443 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -457.683083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.683083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.349649 (E_RNA) where: Base-Base interactions energy: -325.895 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.067 local terms energy: -132.387967 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -38.240 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -460.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762138 (E_RNA) where: Base-Base interactions energy: -325.239 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.292 local terms energy: -135.230707 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -562.712338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.894565 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.224 local terms energy: -156.219206 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -545.655958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774400 (E_RNA) where: Base-Base interactions energy: -386.865 where: short stacking energy: -164.826 Base-Backbone interact. energy: -1.240 local terms energy: -157.668760 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -542.384182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668002 (E_RNA) where: Base-Base interactions energy: -385.213 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.614 local terms energy: -156.840040 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -537.768320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018220 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.833 local terms energy: -148.246880 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.350 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -514.970024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.970024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120178 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.002 local terms energy: -150.375091 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -517.721396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.392818 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.433 local terms energy: -139.939565 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -498.213838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280555 (E_RNA) where: Base-Base interactions energy: -360.876 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.488 local terms energy: -136.916804 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.380 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -499.083081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.514558 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.424 local terms energy: -145.167649 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -42.227 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -429.555190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.555190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.180393 (E_RNA) where: Base-Base interactions energy: -288.041 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.861 local terms energy: -141.277557 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -33.262 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -437.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.531893 (E_RNA) where: Base-Base interactions energy: -313.387 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.569 local terms energy: -124.575447 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -555.231219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572175 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.462 local terms energy: -158.220434 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.658 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -543.222404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.222404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342189 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.178 local terms energy: -151.575739 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -533.295540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.707292 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.385 local terms energy: -153.964168 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -43.972 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: 278 Temperature: 1.050000 Total energy: -541.542780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727163 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.560 local terms energy: -156.311749 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -42.808 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -517.014436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.014436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071659 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.399 local terms energy: -144.263074 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -37.179 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: 278 Temperature: 1.150000 Total energy: -517.889791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.889791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082194 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.360 local terms energy: -151.487800 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -505.112278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.112278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154538 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.808 local terms energy: -138.906986 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -42.824 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: 278 Temperature: 1.250000 Total energy: -469.476373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.476373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842211 (E_RNA) where: Base-Base interactions energy: -340.368 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.323 local terms energy: -129.151766 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -440.700282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.700282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214234 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -128.637 Base-Backbone interact. energy: 0.624 local terms energy: -128.706254 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -417.808866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.808866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.875195 (E_RNA) where: Base-Base interactions energy: -299.378 where: short stacking energy: -122.235 Base-Backbone interact. energy: 4.989 local terms energy: -124.486979 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -553.934403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132017 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.111 local terms energy: -154.716598 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -43.137 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: 279 Temperature: 0.950000 Total energy: -547.919007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275512 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.201 local terms energy: -156.601131 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -531.620037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.801908 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -175.514 Base-Backbone interact. energy: -0.006 local terms energy: -150.106307 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -534.723717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852042 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.090 local terms energy: -149.318584 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -530.357372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.357372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519493 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -154.001 Base-Backbone interact. energy: 0.722 local terms energy: -151.817568 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.411 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -496.127459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214542 (E_RNA) where: Base-Base interactions energy: -351.800 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.702 local terms energy: -143.712421 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -485.728382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.728382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.942183 (E_RNA) where: Base-Base interactions energy: -344.503 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.158 local terms energy: -141.281534 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -493.302297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.302297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.018059 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.146 local terms energy: -135.617704 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -463.291135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.291135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.464737 (E_RNA) where: Base-Base interactions energy: -331.928 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.302 local terms energy: -132.234287 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -430.835882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.835882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.789738 (E_RNA) where: Base-Base interactions energy: -318.079 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.009 local terms energy: -113.701611 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -34.464 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -560.445158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539399 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.815 local terms energy: -160.732298 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -547.383926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.383926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.421515 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.544 local terms energy: -153.571275 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.388 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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -529.393499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.724496 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.175 local terms energy: -150.439396 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -518.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.247166 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.489 local terms energy: -144.742282 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -525.175904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.175904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311388 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.601 local terms energy: -147.290987 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -496.200758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.200758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.595934 (E_RNA) where: Base-Base interactions energy: -351.779 where: short stacking energy: -150.264 Base-Backbone interact. energy: 0.849 local terms energy: -145.665970 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -499.501430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.768210 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.721 local terms energy: -131.577917 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -496.920638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207421 (E_RNA) where: Base-Base interactions energy: -359.892 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.478 local terms energy: -136.837115 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -42.760 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: 280 Temperature: 1.300000 Total energy: -464.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.666329 (E_RNA) where: Base-Base interactions energy: -329.607 where: short stacking energy: -145.225 Base-Backbone interact. energy: -1.591 local terms energy: -134.468438 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.768 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -426.755995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.755995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.500372 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.104 local terms energy: -121.903877 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -34.051 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -559.759739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870987 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.165 local terms energy: -164.638295 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -42.613 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -537.272271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.272271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363533 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.038 local terms energy: -150.358039 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -36.664 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -542.656646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.656646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066539 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.312 local terms energy: -151.878340 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -533.989918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.266777 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -165.345 Base-Backbone interact. energy: -1.064 local terms energy: -147.252485 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -527.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.875977 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.058 local terms energy: -148.886270 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -42.264 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -529.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.492096 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.187 local terms energy: -136.962525 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -40.891 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -485.939294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.939294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054848 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.442 local terms energy: -129.964858 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -468.835284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195962 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.135 local terms energy: -141.785881 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -456.498167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.498167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168708 (E_RNA) where: Base-Base interactions energy: -330.153 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.231 local terms energy: -127.784593 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -449.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.415803 (E_RNA) where: Base-Base interactions energy: -322.212 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.048 local terms energy: -127.155852 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -39.275 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -550.537345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.537345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.542566 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.707 local terms energy: -161.379797 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -42.554 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -553.275457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516924 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.707 local terms energy: -160.877326 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -551.368656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572871 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -165.146 Base-Backbone interact. energy: 0.009 local terms energy: -159.694698 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -44.073 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -531.615841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.615841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831562 (E_RNA) where: Base-Base interactions energy: -380.118 where: short stacking energy: -157.091 Base-Backbone interact. energy: -1.299 local terms energy: -150.414318 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -535.438892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595064 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.376 local terms energy: -160.595453 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -519.681781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.681781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941699 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.172 local terms energy: -135.338366 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -484.683845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.683845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721384 (E_RNA) where: Base-Base interactions energy: -352.502 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.192 local terms energy: -132.027476 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -39.634 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -473.894774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.311125 (E_RNA) where: Base-Base interactions energy: -333.240 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.598 local terms energy: -140.473183 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -36.552 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -464.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.174789 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.352 local terms energy: -129.927656 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -430.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463722 (E_RNA) where: Base-Base interactions energy: -290.315 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.437 local terms energy: -142.711619 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -546.817863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.817863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927415 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.783 local terms energy: -157.711408 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -549.603688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942612 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.499 local terms energy: -151.524725 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -46.529 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -540.104500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217687 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.588 local terms energy: -153.517485 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -540.112200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221941 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.131 local terms energy: -147.813553 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -515.515913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.515913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838448 (E_RNA) where: Base-Base interactions energy: -364.776 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.231 local terms energy: -150.831465 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.918 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -521.378777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471328 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -149.354 Base-Backbone interact. energy: 0.066 local terms energy: -149.045454 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -492.424925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.424925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.648808 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.194 local terms energy: -148.383364 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -41.885 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -484.678613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111451 (E_RNA) where: Base-Base interactions energy: -346.751 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.113 local terms energy: -138.247595 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -41.855 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -434.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.499671 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -127.965 Base-Backbone interact. energy: 0.280 local terms energy: -109.792332 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -431.415835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.415835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.263660 (E_RNA) where: Base-Base interactions energy: -316.083 where: short stacking energy: -143.630 Base-Backbone interact. energy: 0.447 local terms energy: -117.627409 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -577.143136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464169 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.243 local terms energy: -168.442656 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -535.593846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.614030 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.106 local terms energy: -145.252521 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -527.823261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.823261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898581 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.861 local terms energy: -147.621365 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -539.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289369 (E_RNA) where: Base-Base interactions energy: -382.599 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.566 local terms energy: -157.123520 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -43.501 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -526.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661560 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -153.964 Base-Backbone interact. energy: -1.250 local terms energy: -151.813318 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -516.578188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.578188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.908273 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.814 local terms energy: -143.590107 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -511.585556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.666943 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.082 local terms energy: -146.368711 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.236 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -486.382102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.486927 (E_RNA) where: Base-Base interactions energy: -344.796 where: short stacking energy: -136.738 Base-Backbone interact. energy: 0.629 local terms energy: -142.320434 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.898 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -433.508151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.508151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.873730 (E_RNA) where: Base-Base interactions energy: -308.023 where: short stacking energy: -114.229 Base-Backbone interact. energy: -1.432 local terms energy: -124.418663 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -427.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.378569 (E_RNA) where: Base-Base interactions energy: -312.060 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.631 local terms energy: -116.687737 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -554.749125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038381 (E_RNA) where: Base-Base interactions energy: -393.577 where: short stacking energy: -163.613 Base-Backbone interact. energy: 1.486 local terms energy: -162.946663 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -548.899819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.936093 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.153 local terms energy: -158.651303 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -537.368572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507438 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.602 local terms energy: -154.523112 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -551.934043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072272 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.639 local terms energy: -157.889727 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -42.706 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: 285 Temperature: 1.100000 Total energy: -533.412559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.412559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669084 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -152.812 Base-Backbone interact. energy: -1.385 local terms energy: -146.517144 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -41.349 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: 285 Temperature: 1.150000 Total energy: -511.756417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931139 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.895 local terms energy: -136.059691 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -517.926910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075522 (E_RNA) where: Base-Base interactions energy: -359.755 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.266 local terms energy: -158.054415 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -489.588266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.588266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.761357 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.121 local terms energy: -131.555519 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -45.043 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -446.219602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.219602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.982608 (E_RNA) where: Base-Base interactions energy: -318.754 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.891 local terms energy: -127.337211 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -433.001106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.001106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841344 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -128.737 Base-Backbone interact. energy: -0.139 local terms energy: -116.985922 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -555.316443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523341 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.333 local terms energy: -165.009090 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -548.473018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547390 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.050 local terms energy: -155.508180 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -537.666577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.666577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.701860 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.191 local terms energy: -151.492452 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -530.404510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.404510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759786 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.379 local terms energy: -155.322474 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.286 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -536.641426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.641426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.769720 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.763 local terms energy: -152.806181 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -512.134548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.311674 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -152.577 Base-Backbone interact. energy: -1.560 local terms energy: -145.012797 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -510.016547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525190 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.170 local terms energy: -145.625641 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -492.384017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.474513 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.803 local terms energy: -125.600557 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -36.944 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -437.691936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.691936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.495982 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.244 local terms energy: -119.432336 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -441.013917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.415204 (E_RNA) where: Base-Base interactions energy: -314.257 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.241 local terms energy: -126.917267 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.902 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -557.073655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641392 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.485 local terms energy: -165.997245 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -45.850 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -548.241659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328802 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.593 local terms energy: -152.735524 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -535.720261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878714 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.936 local terms energy: -158.308966 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -46.819 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -541.530340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637305 (E_RNA) where: Base-Base interactions energy: -385.376 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.451 local terms energy: -155.810555 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -528.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.574364 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -160.582 Base-Backbone interact. energy: -2.461 local terms energy: -147.751398 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -503.888154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.888154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994625 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -155.432 Base-Backbone interact. energy: 0.188 local terms energy: -133.010825 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -478.072410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.072410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.798270 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.348 local terms energy: -128.575279 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -482.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.662418 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.804 local terms energy: -140.325667 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -471.887834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.887834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.314073 (E_RNA) where: Base-Base interactions energy: -338.303 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.112 local terms energy: -133.898774 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -41.098 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: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -446.234744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.234744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.609923 (E_RNA) where: Base-Base interactions energy: -306.253 where: short stacking energy: -130.378 Base-Backbone interact. energy: 0.490 local terms energy: -140.846612 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -38.480 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -555.855729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.912028 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.179 local terms energy: -154.137931 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -557.575537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.575537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720018 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.247 local terms energy: -155.989077 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -537.910391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.910391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135937 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.569 local terms energy: -153.638721 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -44.477 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -515.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186810 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.705 local terms energy: -143.317468 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -511.634676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.812771 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.017 local terms energy: -147.780242 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -514.819331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.271578 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.184 local terms energy: -140.818438 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -39.266 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -483.694523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.785343 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.235 local terms energy: -141.122380 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -481.063484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646370 (E_RNA) where: Base-Base interactions energy: -344.971 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.135 local terms energy: -136.540984 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -37.209 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -448.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.901344 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.154 local terms energy: -120.420507 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -36.974 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -410.056186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.056186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078904 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -117.382 Base-Backbone interact. energy: 1.764 local terms energy: -104.332002 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -552.519663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626662 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.616 local terms energy: -167.111697 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -543.053985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.255742 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.407 local terms energy: -151.613694 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -527.619307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.619307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287592 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.114 local terms energy: -156.855298 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -529.105192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.432715 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.076 local terms energy: -159.692140 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -527.908405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.908405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154451 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.354 local terms energy: -154.777398 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -516.760965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150703 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.078 local terms energy: -148.276385 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.532 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -515.533322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613001 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.697 local terms energy: -152.266510 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -42.089 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -489.248107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.248107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585851 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.131 local terms energy: -142.179910 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -43.549 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -465.891303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.891303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990317 (E_RNA) where: Base-Base interactions energy: -338.868 where: short stacking energy: -141.720 Base-Backbone interact. energy: -1.672 local terms energy: -125.450467 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -32.416 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -435.481036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.481036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.595611 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.200 local terms energy: -118.279748 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -34.132 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -557.765872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.765872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810651 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.111 local terms energy: -159.128875 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -41.825 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -559.806558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835992 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.345 local terms energy: -165.669879 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -524.372422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478583 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.372 local terms energy: -152.774339 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -516.114764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.114764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413452 (E_RNA) where: Base-Base interactions energy: -364.166 where: short stacking energy: -146.653 Base-Backbone interact. energy: -2.067 local terms energy: -150.180740 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -537.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.001480 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.101 local terms energy: -148.488757 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -43.315 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -505.589769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.589769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723523 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.828 local terms energy: -140.566144 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -495.667215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038054 (E_RNA) where: Base-Base interactions energy: -345.296 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.677 local terms energy: -150.064840 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -513.384961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.760893 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.486 local terms energy: -131.512298 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -439.165362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.165362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.157686 (E_RNA) where: Base-Base interactions energy: -317.868 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.074 local terms energy: -123.215108 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -451.912030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.912030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.238108 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.619 local terms energy: -130.900424 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.776 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -555.210518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225200 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.766 local terms energy: -160.509831 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.881 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -558.152005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277636 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -171.018 Base-Backbone interact. energy: -1.048 local terms energy: -155.767449 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -45.952 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -537.357716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428637 (E_RNA) where: Base-Base interactions energy: -382.895 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.002 local terms energy: -154.531817 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -527.304408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.434072 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.462 local terms energy: -151.672987 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -517.831366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.831366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.945704 (E_RNA) where: Base-Base interactions energy: -376.436 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.125 local terms energy: -141.384918 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -499.603595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.603595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.982364 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.056 local terms energy: -137.005811 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -500.294324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.609615 (E_RNA) where: Base-Base interactions energy: -353.839 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.035 local terms energy: -146.735370 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -469.246440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.554640 (E_RNA) where: Base-Base interactions energy: -335.990 where: short stacking energy: -143.518 Base-Backbone interact. energy: 1.127 local terms energy: -134.692263 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -481.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.982915 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -137.311 Base-Backbone interact. energy: -1.346 local terms energy: -125.915707 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -37.834 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -421.873031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.873031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.262514 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.430 local terms energy: -126.080411 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -561.783612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.783612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886805 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.393 local terms energy: -161.215996 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -546.598384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647220 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.551 local terms energy: -150.672108 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -44.077 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: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -544.013114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257565 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.216 local terms energy: -161.225560 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -523.090251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.090251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.281034 (E_RNA) where: Base-Base interactions energy: -359.738 where: short stacking energy: -160.066 Base-Backbone interact. energy: -1.040 local terms energy: -162.502520 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -45.681 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -502.724063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.013922 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -151.059 Base-Backbone interact. energy: -1.453 local terms energy: -147.764547 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -41.563 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -530.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.359237 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.206 local terms energy: -150.868788 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -41.875 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: 292 Temperature: 1.200000 Total energy: -495.363152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.363152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427160 (E_RNA) where: Base-Base interactions energy: -350.793 where: short stacking energy: -142.311 Base-Backbone interact. energy: 0.213 local terms energy: -144.847569 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -470.341220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.765700 (E_RNA) where: Base-Base interactions energy: -344.228 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.035 local terms energy: -126.502828 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -35.398 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -469.260638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.260638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.603972 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.360 local terms energy: -130.237521 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -431.537325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.537325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.167481 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.668 local terms energy: -128.554564 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.919 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -556.542619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.686767 (E_RNA) where: Base-Base interactions energy: -395.370 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.670 local terms energy: -160.646928 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -549.522242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.522242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722769 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -160.117 Base-Backbone interact. energy: -1.056 local terms energy: -161.788845 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -536.923252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130894 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.027 local terms energy: -158.795744 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -518.777996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.777996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042612 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.488 local terms energy: -154.823148 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -518.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224107 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.457 local terms energy: -148.627637 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.341 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -511.487023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623503 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.498 local terms energy: -144.939898 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -34.206 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -511.910015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.910015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364530 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.684 local terms energy: -145.371208 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -486.281956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002032 (E_RNA) where: Base-Base interactions energy: -330.819 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.920 local terms energy: -155.262947 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -472.746132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.107085 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.917 local terms energy: -140.030363 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -474.062033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.062033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.493946 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -156.104 Base-Backbone interact. energy: 3.705 local terms energy: -131.134299 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -549.328549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.481280 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.981 local terms energy: -159.723409 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -555.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133811 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.301 local terms energy: -147.289743 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -536.053446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.053446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317948 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.164 local terms energy: -159.488439 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -45.113 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: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -528.288548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.288548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585013 (E_RNA) where: Base-Base interactions energy: -369.830 where: short stacking energy: -159.150 Base-Backbone interact. energy: -1.005 local terms energy: -157.750686 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -509.829306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.829306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.957158 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -146.898 Base-Backbone interact. energy: -1.164 local terms energy: -144.058568 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -510.289064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.289064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.761210 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.160 local terms energy: -151.555134 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -36.649 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: 294 Temperature: 1.200000 Total energy: -489.656680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.656680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872028 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.604 local terms energy: -135.817477 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -459.984279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.253041 (E_RNA) where: Base-Base interactions energy: -327.960 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.562 local terms energy: -131.730199 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -489.220905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.220905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.569005 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.058 local terms energy: -136.096035 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -459.316353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.316353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.002416 (E_RNA) where: Base-Base interactions energy: -326.424 where: short stacking energy: -141.552 Base-Backbone interact. energy: 0.388 local terms energy: -133.966997 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -556.825991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.825991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071087 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.191 local terms energy: -154.492156 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -43.879 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -553.866172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976268 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.108 local terms energy: -152.458074 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -542.760770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.760770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.914409 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.289 local terms energy: -166.179276 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -532.992702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019755 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.042 local terms energy: -148.195216 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -507.446405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976207 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.623 local terms energy: -155.056878 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -500.690750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.690750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.847309 (E_RNA) where: Base-Base interactions energy: -359.674 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.802 local terms energy: -140.371434 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -480.776390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.776390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079451 (E_RNA) where: Base-Base interactions energy: -336.182 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.147 local terms energy: -144.750400 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -468.104704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.104704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.587500 (E_RNA) where: Base-Base interactions energy: -332.391 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.158 local terms energy: -136.038448 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -474.943408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.296338 (E_RNA) where: Base-Base interactions energy: -338.944 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.699 local terms energy: -135.653071 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -446.114937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.243775 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.182 local terms energy: -128.858473 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.648 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -553.691133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018480 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.591 local terms energy: -162.696554 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -551.741895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893136 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.105 local terms energy: -159.060313 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -543.127083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354731 (E_RNA) where: Base-Base interactions energy: -384.830 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.092 local terms energy: -158.432895 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -526.502803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.631960 (E_RNA) where: Base-Base interactions energy: -377.201 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.019 local terms energy: -149.411612 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -504.191236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.191236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364913 (E_RNA) where: Base-Base interactions energy: -363.624 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.343 local terms energy: -140.398532 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -504.655123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.655123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908722 (E_RNA) where: Base-Base interactions energy: -363.904 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.277 local terms energy: -140.727703 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -42.450 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -481.850362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.850362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301013 (E_RNA) where: Base-Base interactions energy: -339.129 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.273 local terms energy: -142.898484 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -452.537995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.537995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.908946 (E_RNA) where: Base-Base interactions energy: -318.642 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.171 local terms energy: -134.096471 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.459 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -463.524044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.524044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636936 (E_RNA) where: Base-Base interactions energy: -349.778 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.163 local terms energy: -113.696160 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -428.025733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.025733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.055394 (E_RNA) where: Base-Base interactions energy: -298.958 where: short stacking energy: -133.176 Base-Backbone interact. energy: 0.903 local terms energy: -131.000734 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -33.656 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -555.740342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767989 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.517 local terms energy: -160.445519 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -42.296 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -539.407196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451248 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.158 local terms energy: -160.809925 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -539.215526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.215526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.442678 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.194 local terms energy: -157.752643 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -528.008650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.395352 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.187 local terms energy: -147.033448 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.024 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -514.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.219901 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.267 local terms energy: -138.242603 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -47.664 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -506.172210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.172210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276031 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.998 local terms energy: -140.891944 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.918 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -502.713435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.713435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283974 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.009 local terms energy: -138.893783 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -434.205939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.205939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636948 (E_RNA) where: Base-Base interactions energy: -310.836 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.168 local terms energy: -127.632939 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -31.166 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -453.102946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.832533 (E_RNA) where: Base-Base interactions energy: -326.661 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.133 local terms energy: -127.038268 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -37.557 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -417.477213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.477213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.020822 (E_RNA) where: Base-Base interactions energy: -307.815 where: short stacking energy: -114.129 Base-Backbone interact. energy: 0.055 local terms energy: -114.260303 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -548.645514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771929 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.168 local terms energy: -152.308800 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -44.896 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -539.596779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703707 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.204 local terms energy: -157.718886 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -546.549787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.549787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.613196 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -162.036 Base-Backbone interact. energy: 0.922 local terms energy: -153.889110 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -525.357655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.357655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565805 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.893 local terms energy: -148.721747 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -43.713 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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -506.805888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.162088 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -147.456 Base-Backbone interact. energy: -1.025 local terms energy: -150.542741 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -500.106176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.106176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606167 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.377 local terms energy: -149.294813 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -508.399341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.399341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.585783 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.629 local terms energy: -148.485860 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -42.179 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -426.482831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.482831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.516677 (E_RNA) where: Base-Base interactions energy: -294.816 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.701 local terms energy: -132.000310 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -30.898 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -475.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982111 (E_RNA) where: Base-Base interactions energy: -348.219 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.237 local terms energy: -127.526280 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -418.586068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.586068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.179317 (E_RNA) where: Base-Base interactions energy: -308.726 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.548 local terms energy: -109.905409 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -549.222412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405068 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.264 local terms energy: -157.522041 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -549.161873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207259 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -164.744 Base-Backbone interact. energy: -1.431 local terms energy: -156.602511 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.929 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -543.476529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744229 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.053 local terms energy: -164.147922 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -536.809527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983133 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.415 local terms energy: -143.365146 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -43.204 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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -529.172552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.172552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.268545 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.157 local terms energy: -141.399804 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -39.889 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -510.012354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.012354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.120000 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -154.847 Base-Backbone interact. energy: 0.051 local terms energy: -144.065661 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -493.143214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358819 (E_RNA) where: Base-Base interactions energy: -357.725 where: short stacking energy: -144.927 Base-Backbone interact. energy: 0.433 local terms energy: -136.067251 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -452.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.993893 (E_RNA) where: Base-Base interactions energy: -323.410 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.064 local terms energy: -129.520339 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -421.792357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.792357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.309972 (E_RNA) where: Base-Base interactions energy: -289.064 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.127 local terms energy: -134.118621 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -373.236287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.933665 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -108.662 Base-Backbone interact. energy: 1.110 local terms energy: -109.645937 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -554.256731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327695 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.226 local terms energy: -155.090379 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -42.118 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: 300 Temperature: 0.950000 Total energy: -561.680328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.975024 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.626 local terms energy: -169.405650 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -536.915324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.915324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.235099 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.006 local terms energy: -149.874254 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -42.792 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -529.319642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.319642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.624026 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -157.639 Base-Backbone interact. energy: -1.295 local terms energy: -149.487081 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -528.016127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.016127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.257377 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.295 local terms energy: -152.634440 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -43.756 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: 300 Temperature: 1.150000 Total energy: -511.159642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321051 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.200 local terms energy: -153.474589 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -44.750 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -461.559531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.555954 (E_RNA) where: Base-Base interactions energy: -335.100 where: short stacking energy: -138.800 Base-Backbone interact. energy: -1.511 local terms energy: -125.944377 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -36.208 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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -475.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.797716 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.100 local terms energy: -136.179161 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -452.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.449635 (E_RNA) where: Base-Base interactions energy: -322.128 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.202 local terms energy: -131.119949 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -416.882331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.882331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833036 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.690 local terms energy: -121.523700 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -557.818135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838610 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.166 local terms energy: -156.350019 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -536.246845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.246845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512716 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.538 local terms energy: -162.447706 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -44.911 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: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -536.563863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.563863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733247 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.116 local terms energy: -140.141032 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -41.177 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -524.170286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.170286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470505 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.372 local terms energy: -154.946058 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.315 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -532.202029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276933 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.490 local terms energy: -146.502648 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -517.011510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.011510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.127552 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.734 local terms energy: -143.983001 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -448.287200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.287200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.499591 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.151 local terms energy: -141.365422 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -475.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224604 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.202 local terms energy: -126.615770 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -428.841006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.841006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798308 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.158 local terms energy: -127.119065 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -458.744949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.744949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.550661 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.097 local terms energy: -135.537348 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -553.339330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466300 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.055 local terms energy: -159.216235 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -544.753271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773974 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.160 local terms energy: -159.425587 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.196 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -538.009828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091196 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.107 local terms energy: -154.483105 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -518.967887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.967887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082148 (E_RNA) where: Base-Base interactions energy: -376.733 where: short stacking energy: -170.770 Base-Backbone interact. energy: 0.402 local terms energy: -142.750795 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -530.478967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.560159 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.389 local terms energy: -159.513381 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -42.432 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -505.408976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.408976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539166 (E_RNA) where: Base-Base interactions energy: -372.420 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.450 local terms energy: -132.669970 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -489.815188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.960445 (E_RNA) where: Base-Base interactions energy: -351.770 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.269 local terms energy: -137.921163 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -433.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.155232 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -125.866 Base-Backbone interact. energy: -1.304 local terms energy: -127.840171 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -31.118 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -467.947577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683412 (E_RNA) where: Base-Base interactions energy: -342.580 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.379 local terms energy: -126.724664 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -460.202798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.507700 (E_RNA) where: Base-Base interactions energy: -334.864 where: short stacking energy: -132.178 Base-Backbone interact. energy: 2.061 local terms energy: -128.705460 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 1.305 (S_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: 303 Temperature: 0.900000 Total energy: -550.486330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574437 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.331 local terms energy: -154.838178 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -43.215 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -546.304769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437369 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -167.423 Base-Backbone interact. energy: -1.302 local terms energy: -161.266107 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.095 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: 303 Temperature: 1.000000 Total energy: -538.351217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.351217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.498929 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.329 local terms energy: -149.322605 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -41.517 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: 303 Temperature: 1.050000 Total energy: -535.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978711 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.018 local terms energy: -147.098918 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -516.404825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.404825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.555335 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.008 local terms energy: -152.362456 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -46.501 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -511.293852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.293852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430556 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.446 local terms energy: -136.235142 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -517.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.134116 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.663 local terms energy: -145.051159 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -470.905897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.308307 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.122 local terms energy: -133.920008 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -32.600 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -441.943064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.943064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384359 (E_RNA) where: Base-Base interactions energy: -323.229 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.416 local terms energy: -118.738970 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -464.384306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.384306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.808349 (E_RNA) where: Base-Base interactions energy: -336.078 where: short stacking energy: -143.307 Base-Backbone interact. energy: 4.713 local terms energy: -134.443280 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -546.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.944984 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.525 local terms energy: -156.664071 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.085 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -556.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620387 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -177.038 Base-Backbone interact. energy: -0.007 local terms energy: -165.114172 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -544.108755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.155299 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.419 local terms energy: -161.949545 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -42.777 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -542.480885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494537 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.058 local terms energy: -154.085551 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -499.495460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.689149 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -151.070 Base-Backbone interact. energy: 0.498 local terms energy: -145.747200 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -509.368045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621910 (E_RNA) where: Base-Base interactions energy: -355.430 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.016 local terms energy: -154.175777 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -43.268 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: 304 Temperature: 1.200000 Total energy: -505.095050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513153 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.195 local terms energy: -134.622046 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -464.708239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427373 (E_RNA) where: Base-Base interactions energy: -332.397 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.955 local terms energy: -133.075340 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -468.496179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.891598 (E_RNA) where: Base-Base interactions energy: -338.073 where: short stacking energy: -149.870 Base-Backbone interact. energy: 0.695 local terms energy: -131.513328 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -457.154517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.154517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.375330 (E_RNA) where: Base-Base interactions energy: -331.224 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.150 local terms energy: -126.001482 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -34.792 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -551.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.748844 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.640 local terms energy: -144.045189 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.132 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -553.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333096 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -176.676 Base-Backbone interact. energy: -1.066 local terms energy: -158.610566 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -42.113 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -547.397972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.397972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884884 (E_RNA) where: Base-Base interactions energy: -396.041 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.679 local terms energy: -151.164244 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.335 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -524.577608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063134 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.518 local terms energy: -156.260867 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -511.226141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.226141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317910 (E_RNA) where: Base-Base interactions energy: -366.964 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.180 local terms energy: -144.173671 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -513.722700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.722700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.926599 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.002 local terms energy: -158.179417 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -43.920 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: 305 Temperature: 1.200000 Total energy: -514.076183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.076183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191102 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.105 local terms energy: -136.877753 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -432.650868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.650868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.661844 (E_RNA) where: Base-Base interactions energy: -300.640 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.121 local terms energy: -134.900614 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 3.011 (S_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: 305 Temperature: 1.300000 Total energy: -477.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.088185 (E_RNA) where: Base-Base interactions energy: -329.748 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.292 local terms energy: -149.047807 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 1.934 (S_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: 305 Temperature: 1.350000 Total energy: -436.479968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.479968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.900896 (E_RNA) where: Base-Base interactions energy: -315.488 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.268 local terms energy: -121.144665 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -34.277 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -552.398667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534768 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.413 local terms energy: -159.325219 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -44.638 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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -546.545071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820518 (E_RNA) where: Base-Base interactions energy: -396.299 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.102 local terms energy: -150.418838 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -554.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976740 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.456 local terms energy: -156.399259 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -542.761179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099419 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.177 local terms energy: -153.425620 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -528.903595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.313686 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -172.271 Base-Backbone interact. energy: 0.048 local terms energy: -156.762233 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -516.174025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.174025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.333047 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.102 local terms energy: -135.499882 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -435.385603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193222 (E_RNA) where: Base-Base interactions energy: -317.472 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.139 local terms energy: -118.582528 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -478.118148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.118148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.175659 (E_RNA) where: Base-Base interactions energy: -341.265 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.592 local terms energy: -137.319449 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -460.663551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.959549 (E_RNA) where: Base-Base interactions energy: -338.971 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.598 local terms energy: -121.391100 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -466.858443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.858443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.213953 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.284 local terms energy: -141.333066 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -547.774770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.952860 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -169.693 Base-Backbone interact. energy: -2.050 local terms energy: -157.019607 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -46.725 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -553.856719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983680 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.444 local terms energy: -156.799392 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -45.717 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: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -548.317876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570683 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.158 local terms energy: -156.360892 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -44.138 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -526.024501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.024501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.236033 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.290 local terms energy: -149.015390 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -515.153958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373942 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.260 local terms energy: -147.615018 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -502.889149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.889149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.117431 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.421 local terms energy: -135.989770 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -458.670959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.108198 (E_RNA) where: Base-Base interactions energy: -342.895 where: short stacking energy: -146.541 Base-Backbone interact. energy: 1.133 local terms energy: -117.346279 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -452.648328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.648328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.520975 (E_RNA) where: Base-Base interactions energy: -314.250 where: short stacking energy: -133.430 Base-Backbone interact. energy: -1.365 local terms energy: -137.905350 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -485.684309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.684309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824210 (E_RNA) where: Base-Base interactions energy: -344.976 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.155 local terms energy: -140.692914 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -41.483 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -447.197984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.197984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.229192 (E_RNA) where: Base-Base interactions energy: -330.162 where: short stacking energy: -134.398 Base-Backbone interact. energy: 0.960 local terms energy: -119.027579 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -548.062536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.250888 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -167.946 Base-Backbone interact. energy: -2.679 local terms energy: -165.225528 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -555.228667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.440360 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.144 local terms energy: -158.441888 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -544.572789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945530 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.163 local terms energy: -154.848864 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.128 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -539.678635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826525 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.672 local terms energy: -161.403016 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -507.363904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.570319 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -146.549 Base-Backbone interact. energy: 0.482 local terms energy: -141.884910 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -511.621818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.791053 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.007 local terms energy: -134.001091 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -514.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710284 (E_RNA) where: Base-Base interactions energy: -364.969 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.729 local terms energy: -149.012385 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -449.042573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.042573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.461860 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -129.004 Base-Backbone interact. energy: -0.446 local terms energy: -125.404808 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -33.993 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -487.962336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.962336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.939526 (E_RNA) where: Base-Base interactions energy: -353.010 where: short stacking energy: -150.182 Base-Backbone interact. energy: 0.336 local terms energy: -136.265687 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -435.129559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.129559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.750442 (E_RNA) where: Base-Base interactions energy: -321.446 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.129 local terms energy: -114.175718 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -36.003 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -556.885349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.043057 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -180.214 Base-Backbone interact. energy: -0.597 local terms energy: -164.949659 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -539.746645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.746645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818142 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.215 local terms energy: -149.337981 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -45.975 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -540.347196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540337 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.445 local terms energy: -146.327610 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -535.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254157 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.168 local terms energy: -154.752226 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -515.332926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056973 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.183 local terms energy: -158.235082 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -517.293424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.512030 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -155.343 Base-Backbone interact. energy: -1.925 local terms energy: -148.874933 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -494.303076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.303076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034363 (E_RNA) where: Base-Base interactions energy: -361.111 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.192 local terms energy: -133.730851 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -487.334354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469057 (E_RNA) where: Base-Base interactions energy: -347.703 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.072 local terms energy: -141.693825 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -444.237051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.237051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.128869 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.663 local terms energy: -116.883089 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -416.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.631252 (E_RNA) where: Base-Base interactions energy: -295.419 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.731 local terms energy: -120.480741 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -26.952 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -554.129486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362824 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -165.406 Base-Backbone interact. energy: -2.272 local terms energy: -162.669785 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -546.010601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229739 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.418 local terms energy: -153.228197 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -38.819 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: 310 Temperature: 1.000000 Total energy: -543.674258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.674258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.719171 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.346 local terms energy: -157.335072 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -531.271983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552427 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.946 local terms energy: -146.628264 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -535.941417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.941417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122972 (E_RNA) where: Base-Base interactions energy: -378.358 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.313 local terms energy: -157.451613 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -43.230 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -511.261007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.261007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699507 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.164 local terms energy: -138.928601 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -39.705 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -476.836974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.836974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.340731 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -143.340 Base-Backbone interact. energy: 1.058 local terms energy: -134.325709 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -504.631529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.631529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661771 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.172 local terms energy: -134.827423 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.327 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -481.580566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.062103 (E_RNA) where: Base-Base interactions energy: -347.510 where: short stacking energy: -136.441 Base-Backbone interact. energy: 0.163 local terms energy: -136.715329 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -414.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.895486 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.423 local terms energy: -105.544805 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -22.624 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -548.860127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.956559 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -177.640 Base-Backbone interact. energy: -1.248 local terms energy: -160.713301 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -545.163453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.212508 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.786 local terms energy: -151.813938 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -40.283 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -553.336193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532032 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.370 local terms energy: -161.319410 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -538.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.755047 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.261 local terms energy: -151.049599 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.994 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -544.119060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.119060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.348898 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.379 local terms energy: -154.907877 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -39.940 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -514.370906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.939155 (E_RNA) where: Base-Base interactions energy: -369.988 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.248 local terms energy: -144.702792 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -43.260 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -497.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945826 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -151.326 Base-Backbone interact. energy: 0.239 local terms energy: -145.184368 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -40.671 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -478.141643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.141643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.698457 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -132.621 Base-Backbone interact. energy: -0.133 local terms energy: -147.673608 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -437.287236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.287236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089024 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.225 local terms energy: -118.063922 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -423.626320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.626320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.822294 (E_RNA) where: Base-Base interactions energy: -303.182 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.882 local terms energy: -120.758641 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -562.947403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037540 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.204 local terms energy: -157.371599 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -43.697 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -549.946121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266012 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.483 local terms energy: -161.312036 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -534.699008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930292 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -167.514 Base-Backbone interact. energy: 0.347 local terms energy: -155.183260 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -533.655335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.655335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.775368 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.125 local terms energy: -145.219548 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -529.116069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.116069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.119613 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -151.143 Base-Backbone interact. energy: -0.149 local terms energy: -157.304801 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -512.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097150 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.365 local terms energy: -140.473762 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -491.568473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739314 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -141.853 Base-Backbone interact. energy: 0.414 local terms energy: -140.187287 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -466.544521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.544521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.375381 (E_RNA) where: Base-Base interactions energy: -324.069 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.204 local terms energy: -143.103125 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -36.514 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -452.670105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.670105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.207713 (E_RNA) where: Base-Base interactions energy: -315.495 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.238 local terms energy: -138.473966 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.179 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -441.567345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.567345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.083040 (E_RNA) where: Base-Base interactions energy: -325.962 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.126 local terms energy: -115.994420 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -28.450 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -561.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531864 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.314 local terms energy: -153.868424 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.923 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -543.495551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649546 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.578 local terms energy: -156.048700 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -526.324847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.324847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553772 (E_RNA) where: Base-Base interactions energy: -377.800 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.771 local terms energy: -147.982532 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -534.124980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428567 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.542 local terms energy: -145.830246 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -519.274700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.274700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.592048 (E_RNA) where: Base-Base interactions energy: -367.609 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.851 local terms energy: -151.132570 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -511.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537849 (E_RNA) where: Base-Base interactions energy: -369.251 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.240 local terms energy: -142.047629 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -495.515613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.515613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364156 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.968 local terms energy: -153.705575 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -487.747752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.747752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538240 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.273 local terms energy: -136.562402 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -453.264090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209789 (E_RNA) where: Base-Base interactions energy: -325.180 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.167 local terms energy: -130.862322 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -468.137925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.218836 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -159.123 Base-Backbone interact. energy: -2.309 local terms energy: -123.417054 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -39.674 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -561.481365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.867099 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.323 local terms energy: -160.004920 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -548.169430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.169430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325010 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.252 local terms energy: -154.340441 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -543.492491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560838 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.354 local terms energy: -141.552102 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -530.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732245 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.215 local terms energy: -145.313477 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -506.273505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.273505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083303 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.822 local terms energy: -149.036948 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -511.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091126 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.703 local terms energy: -146.800410 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -488.571670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.571670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771397 (E_RNA) where: Base-Base interactions energy: -359.220 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.043 local terms energy: -129.508169 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -492.546877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757349 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.649 local terms energy: -143.580432 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -460.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.181501 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.016 local terms energy: -129.785522 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -43.939 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -412.725642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.725642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.212733 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.231 local terms energy: -109.406307 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -34.014 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -553.006582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.072594 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.639 local terms energy: -164.534188 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -537.587991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613225 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.247 local terms energy: -152.396484 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -43.534 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -530.712030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.712030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842138 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.330 local terms energy: -151.760841 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.433 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -525.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195833 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.094 local terms energy: -148.355794 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -500.077293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.077293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.282651 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -140.714 Base-Backbone interact. energy: -1.055 local terms energy: -131.927997 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -525.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.232305 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.921 local terms energy: -147.927624 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -486.425589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.760080 (E_RNA) where: Base-Base interactions energy: -346.488 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.690 local terms energy: -139.581730 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -468.716300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.129558 (E_RNA) where: Base-Base interactions energy: -340.591 where: short stacking energy: -140.292 Base-Backbone interact. energy: -1.071 local terms energy: -127.468281 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -39.176 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -461.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.559589 (E_RNA) where: Base-Base interactions energy: -320.555 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.735 local terms energy: -142.269057 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -418.526424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.526424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.309348 (E_RNA) where: Base-Base interactions energy: -296.118 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.909 local terms energy: -123.282316 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -555.298667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416748 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.844 local terms energy: -148.657038 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -546.238387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296133 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -164.141 Base-Backbone interact. energy: -1.377 local terms energy: -151.453088 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -520.512416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787674 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.072 local terms energy: -146.787127 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -524.941547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181592 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.877 local terms energy: -148.676615 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -530.973477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.100117 (E_RNA) where: Base-Base interactions energy: -375.820 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.835 local terms energy: -154.445124 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -501.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740248 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -133.896 Base-Backbone interact. energy: -1.030 local terms energy: -135.682997 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -33.113 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -490.100654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229004 (E_RNA) where: Base-Base interactions energy: -347.467 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.298 local terms energy: -142.464323 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -486.605706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.605706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.722563 (E_RNA) where: Base-Base interactions energy: -346.414 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.112 local terms energy: -140.196797 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -41.210 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -467.440525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.440525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.750258 (E_RNA) where: Base-Base interactions energy: -334.845 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.611 local terms energy: -132.294500 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -426.843126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.027172 (E_RNA) where: Base-Base interactions energy: -301.526 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.537 local terms energy: -128.964467 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -560.954606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.954606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394301 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -169.542 Base-Backbone interact. energy: -1.455 local terms energy: -168.620527 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -536.347246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404943 (E_RNA) where: Base-Base interactions energy: -380.944 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.219 local terms energy: -155.241603 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -532.186933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329080 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.773 local terms energy: -146.974571 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -43.041 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -535.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449464 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.269 local terms energy: -155.051291 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -523.546787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.546787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814314 (E_RNA) where: Base-Base interactions energy: -371.972 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.966 local terms energy: -150.876320 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -42.382 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -499.574211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782335 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.699 local terms energy: -145.733026 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -510.374536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.374536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016853 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.100 local terms energy: -147.825175 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -485.702010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918367 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -131.870 Base-Backbone interact. energy: -1.227 local terms energy: -129.153467 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -481.351309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.351309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683556 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.072 local terms energy: -129.520837 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.703 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -411.414569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.429127 (E_RNA) where: Base-Base interactions energy: -292.682 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.729 local terms energy: -120.018224 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -546.904188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.904188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041139 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.403 local terms energy: -170.287657 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -554.367881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.367881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581522 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.305 local terms energy: -164.248693 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -45.373 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -528.685358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.830722 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.137 local terms energy: -143.988926 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -41.616 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -532.613847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773238 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -160.080 Base-Backbone interact. energy: -1.295 local terms energy: -142.576373 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -44.132 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -530.839262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.839262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.917338 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.015 local terms energy: -146.714044 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -520.298940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.298940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361769 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.078 local terms energy: -139.021017 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -41.486 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -510.892704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.892704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930124 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.229 local terms energy: -130.971101 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.635 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -501.938612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.030626 (E_RNA) where: Base-Base interactions energy: -361.259 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.731 local terms energy: -140.040444 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -36.541 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -464.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145956 (E_RNA) where: Base-Base interactions energy: -339.182 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.246 local terms energy: -125.718005 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -428.117975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.117975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871133 (E_RNA) where: Base-Base interactions energy: -312.770 where: short stacking energy: -128.839 Base-Backbone interact. energy: 1.422 local terms energy: -117.523174 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -27.918 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -556.522768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737421 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -172.672 Base-Backbone interact. energy: -1.176 local terms energy: -161.519047 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -546.286910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.286910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.648029 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -163.739 Base-Backbone interact. energy: -1.031 local terms energy: -151.423621 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.145 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -530.772825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012154 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.213 local terms energy: -144.016931 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -536.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.405516 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.406 local terms energy: -151.120158 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -514.182407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485639 (E_RNA) where: Base-Base interactions energy: -367.206 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.980 local terms energy: -146.299341 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -511.221089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.221089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.430098 (E_RNA) where: Base-Base interactions energy: -363.412 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.104 local terms energy: -147.914015 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -516.005313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.646935 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.907 local terms energy: -143.380122 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -487.584392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.584392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.981798 (E_RNA) where: Base-Base interactions energy: -338.858 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.761 local terms energy: -148.362332 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -451.509759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.509759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.758664 (E_RNA) where: Base-Base interactions energy: -329.140 where: short stacking energy: -142.965 Base-Backbone interact. energy: 0.297 local terms energy: -122.915535 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -450.402051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.402051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.761050 (E_RNA) where: Base-Base interactions energy: -337.127 where: short stacking energy: -138.551 Base-Backbone interact. energy: 0.023 local terms energy: -113.656721 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -554.273903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.273903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297008 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.639 local terms energy: -151.810291 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -543.589265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.589265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751664 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -166.115 Base-Backbone interact. energy: -1.707 local terms energy: -153.422716 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -537.514482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.514482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521744 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.611 local terms energy: -145.646051 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -525.306355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.306355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360839 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -157.213 Base-Backbone interact. energy: 0.047 local terms energy: -149.842273 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.124 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -513.777209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.777209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.990895 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.102 local terms energy: -137.093141 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -39.870 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: 320 Temperature: 1.150000 Total energy: -490.321055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.321055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.657877 (E_RNA) where: Base-Base interactions energy: -350.763 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.640 local terms energy: -139.254964 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -495.590824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.590824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.698750 (E_RNA) where: Base-Base interactions energy: -367.841 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.924 local terms energy: -126.933783 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -478.350115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.350115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.044827 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.619 local terms energy: -130.995532 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -459.767939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.767939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213956 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.446 local terms energy: -121.634336 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.548 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -447.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.048309 (E_RNA) where: Base-Base interactions energy: -317.453 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.329 local terms energy: -131.267151 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -556.479163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648824 (E_RNA) where: Base-Base interactions energy: -397.936 where: short stacking energy: -165.097 Base-Backbone interact. energy: -1.078 local terms energy: -157.635268 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -548.413509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.160135 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.156 local terms energy: -162.162501 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -538.113324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.113324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172968 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.253 local terms energy: -156.150950 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -524.656513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.656513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.931338 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.116 local terms energy: -144.412371 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -524.651417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.651417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.818277 (E_RNA) where: Base-Base interactions energy: -368.144 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.512 local terms energy: -156.162481 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -42.499 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -496.385801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.443232 (E_RNA) where: Base-Base interactions energy: -357.346 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.346 local terms energy: -138.751660 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -37.134 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -506.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016794 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.320 local terms energy: -130.690805 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -446.057038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.057038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.602319 (E_RNA) where: Base-Base interactions energy: -330.112 where: short stacking energy: -130.714 Base-Backbone interact. energy: 0.420 local terms energy: -121.909705 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -460.788850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.788850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.218205 (E_RNA) where: Base-Base interactions energy: -323.638 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.961 local terms energy: -138.618519 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.632 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -457.391477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.391477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.767063 (E_RNA) where: Base-Base interactions energy: -318.971 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.069 local terms energy: -139.726421 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -40.114 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -549.608745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.608745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821632 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -157.956 Base-Backbone interact. energy: 0.344 local terms energy: -160.454766 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.656 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -542.799321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090247 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -156.698 Base-Backbone interact. energy: -2.163 local terms energy: -155.806736 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -539.926234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228719 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.114 local terms energy: -156.272568 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -39.681 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -521.800620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.800620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.016948 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -167.005 Base-Backbone interact. energy: 0.347 local terms energy: -150.612923 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -518.139728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.334939 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.526 local terms energy: -147.880796 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -503.497840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.497840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687453 (E_RNA) where: Base-Base interactions energy: -371.481 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.162 local terms energy: -132.044524 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -507.148586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.148586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705530 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -149.341 Base-Backbone interact. energy: -0.667 local terms energy: -136.086566 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -468.920302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.920302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.496000 (E_RNA) where: Base-Base interactions energy: -343.353 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.698 local terms energy: -127.444479 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -460.653985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.653985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.306006 (E_RNA) where: Base-Base interactions energy: -325.041 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.838 local terms energy: -135.427764 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -454.646545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.646545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.980016 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.111 local terms energy: -120.089000 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.353 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -549.421367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531388 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.401 local terms energy: -159.863675 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -43.602 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -546.559044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.751651 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -157.478 Base-Backbone interact. energy: 0.657 local terms energy: -155.624385 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -538.850560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296840 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.066 local terms energy: -152.720719 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -42.633 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -528.943304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.943304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146844 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.077 local terms energy: -139.307628 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -41.126 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -520.006515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135113 (E_RNA) where: Base-Base interactions energy: -378.399 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.094 local terms energy: -141.642143 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -516.960538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.960538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315993 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.661 local terms energy: -146.339793 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -493.602108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438709 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.006 local terms energy: -140.462606 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -45.732 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: 323 Temperature: 1.250000 Total energy: -478.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.778937 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.196 local terms energy: -135.616197 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -42.836 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -463.290913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737880 (E_RNA) where: Base-Base interactions energy: -335.548 where: short stacking energy: -127.712 Base-Backbone interact. energy: 2.418 local terms energy: -130.608434 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -38.094 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -469.870075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.870075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970543 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.253 local terms energy: -116.874712 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -552.862072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137836 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.162 local terms energy: -161.257046 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -546.019732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099204 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.133 local terms energy: -151.287173 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -526.318405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.323282 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.234 local terms energy: -148.282260 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.452 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -528.135040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388335 (E_RNA) where: Base-Base interactions energy: -370.604 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.136 local terms energy: -157.648611 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -526.098394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.403378 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.109 local terms energy: -135.903365 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -513.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.907047 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -148.554 Base-Backbone interact. energy: -1.018 local terms energy: -149.235106 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.780 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -487.307656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.307656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.501858 (E_RNA) where: Base-Base interactions energy: -344.794 where: short stacking energy: -147.772 Base-Backbone interact. energy: 0.336 local terms energy: -143.043583 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -487.165338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.165338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327933 (E_RNA) where: Base-Base interactions energy: -348.467 where: short stacking energy: -151.692 Base-Backbone interact. energy: 1.247 local terms energy: -142.107978 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -40.635 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.838346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.838346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108982 (E_RNA) where: Base-Base interactions energy: -342.525 where: short stacking energy: -154.095 Base-Backbone interact. energy: 1.200 local terms energy: -139.784452 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -44.507 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -434.864783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.864783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.488369 (E_RNA) where: Base-Base interactions energy: -313.992 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.613 local terms energy: -120.883454 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -559.393383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476635 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.141 local terms energy: -164.227985 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -538.292254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.292254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445351 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.004 local terms energy: -158.433984 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -548.735210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.021690 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.451 local terms energy: -160.204651 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -537.706111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066825 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.340 local terms energy: -149.274354 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -514.053219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.053219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205139 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.283 local terms energy: -141.457080 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.930 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -505.992402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.280675 (E_RNA) where: Base-Base interactions energy: -362.867 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.821 local terms energy: -142.592190 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -487.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245571 (E_RNA) where: Base-Base interactions energy: -349.783 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.061 local terms energy: -137.401032 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -39.419 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -481.624625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.624625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.937350 (E_RNA) where: Base-Base interactions energy: -333.812 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.264 local terms energy: -147.861088 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -41.512 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -449.220663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.220663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.654282 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.606 local terms energy: -129.415849 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 2.434 (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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -417.797789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.797789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.546853 (E_RNA) where: Base-Base interactions energy: -301.126 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.214 local terms energy: -120.207699 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -552.651199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.694932 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -164.835 Base-Backbone interact. energy: 0.077 local terms energy: -153.123646 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -549.035333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.035333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286559 (E_RNA) where: Base-Base interactions energy: -385.591 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.042 local terms energy: -163.652912 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -45.617 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -545.444792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598147 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.175 local terms energy: -151.779371 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -529.470156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.785664 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.383 local terms energy: -145.583518 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -513.577048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712916 (E_RNA) where: Base-Base interactions energy: -371.247 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.662 local terms energy: -141.804392 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -527.325946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.590575 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.567 local terms energy: -145.985915 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -42.344 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -514.363342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626007 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.091 local terms energy: -143.791378 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -479.032340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.032340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178059 (E_RNA) where: Base-Base interactions energy: -337.632 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.308 local terms energy: -141.237803 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -39.645 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -485.834614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.834614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114981 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.761 local terms energy: -121.485054 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -409.243559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.243559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.615971 (E_RNA) where: Base-Base interactions energy: -274.137 where: short stacking energy: -118.686 Base-Backbone interact. energy: -1.161 local terms energy: -137.318336 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -571.417984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546705 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.810 local terms energy: -162.059503 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -547.846199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189372 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.568 local terms energy: -153.337006 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -544.491099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589673 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -174.045 Base-Backbone interact. energy: 0.329 local terms energy: -158.014873 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -523.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128703 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.326 local terms energy: -152.023372 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -526.256348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.256348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449572 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -157.636 Base-Backbone interact. energy: 0.110 local terms energy: -143.784788 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -522.378417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.844563 (E_RNA) where: Base-Base interactions energy: -368.810 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.170 local terms energy: -153.864496 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.961 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -507.829715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.829715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.255456 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.228 local terms energy: -144.699347 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -492.774082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.774082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.370050 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.234 local terms energy: -131.796908 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -466.396170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.396170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729617 (E_RNA) where: Base-Base interactions energy: -329.280 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.801 local terms energy: -138.649038 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -410.533842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.533842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.516152 (E_RNA) where: Base-Base interactions energy: -299.984 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.719 local terms energy: -115.812900 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -548.023360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069396 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.245 local terms energy: -163.647722 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -41.553 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -557.665264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693739 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.161 local terms energy: -158.949296 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -532.022012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.022012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.134866 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.241 local terms energy: -152.981411 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -531.989278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.989278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.104583 (E_RNA) where: Base-Base interactions energy: -373.739 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.333 local terms energy: -158.032461 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.914 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: 328 Temperature: 1.100000 Total energy: -532.291746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507185 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.149 local terms energy: -152.044651 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -41.550 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -514.438360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.438360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595268 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.735 local terms energy: -140.868286 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -488.534059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.534059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.943328 (E_RNA) where: Base-Base interactions energy: -347.941 where: short stacking energy: -155.058 Base-Backbone interact. energy: 0.610 local terms energy: -141.612748 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -487.464332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.361451 (E_RNA) where: Base-Base interactions energy: -352.404 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.066 local terms energy: -135.891465 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.180 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -464.995176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.766264 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.099 local terms energy: -132.250787 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -392.868349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.868349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.208647 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.239 local terms energy: -113.872112 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -548.123860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375731 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.011 local terms energy: -164.719592 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -527.868460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.868460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878056 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.306 local terms energy: -142.027447 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -555.942112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.942112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360702 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.627 local terms energy: -165.480511 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -529.953523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064770 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.752 local terms energy: -152.029659 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -518.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569043 (E_RNA) where: Base-Base interactions energy: -378.712 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.739 local terms energy: -139.117934 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -38.512 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -512.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442085 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.077 local terms energy: -150.625018 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -488.900059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.900059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.150432 (E_RNA) where: Base-Base interactions energy: -355.717 where: short stacking energy: -154.247 Base-Backbone interact. energy: 0.047 local terms energy: -133.480535 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -480.888391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.888391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964344 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -163.093 Base-Backbone interact. energy: 0.109 local terms energy: -143.888658 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -44.106 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -485.348944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.556351 (E_RNA) where: Base-Base interactions energy: -357.006 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.061 local terms energy: -128.490215 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -425.083944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.083944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.223370 (E_RNA) where: Base-Base interactions energy: -312.622 where: short stacking energy: -130.724 Base-Backbone interact. energy: -1.290 local terms energy: -112.311469 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -30.326 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -554.845047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046736 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.004 local terms energy: -161.634926 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.284 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: -532.734250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.734250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849614 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.116 local terms energy: -158.228767 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -41.022 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -540.019303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402162 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.007 local terms energy: -164.860943 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -528.731838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799452 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.268 local terms energy: -145.464422 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -527.161206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596603 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -155.369 Base-Backbone interact. energy: 1.156 local terms energy: -141.532121 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -479.608750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183989 (E_RNA) where: Base-Base interactions energy: -355.822 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.989 local terms energy: -123.372296 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -36.253 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -479.756716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825782 (E_RNA) where: Base-Base interactions energy: -351.517 where: short stacking energy: -142.860 Base-Backbone interact. energy: 0.932 local terms energy: -129.241209 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -39.252 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -487.493168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972141 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.014 local terms energy: -141.141353 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -477.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222335 (E_RNA) where: Base-Base interactions energy: -342.931 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.577 local terms energy: -134.714339 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.068 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -431.793229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.793229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.749416 (E_RNA) where: Base-Base interactions energy: -318.220 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.119 local terms energy: -114.410831 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -560.134804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.134804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260363 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.421 local terms energy: -163.582605 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -45.186 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: 331 Temperature: 0.950000 Total energy: -549.267052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391908 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.295 local terms energy: -165.391939 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -531.899201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.899201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071042 (E_RNA) where: Base-Base interactions energy: -377.045 where: short stacking energy: -164.510 Base-Backbone interact. energy: -1.732 local terms energy: -153.294067 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -533.196687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.363664 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.416 local terms energy: -156.010178 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -39.923 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -523.815921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.815921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000575 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.436 local terms energy: -138.665231 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -42.368 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -480.052004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203432 (E_RNA) where: Base-Base interactions energy: -345.410 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.477 local terms energy: -134.316559 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -483.376220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.800672 (E_RNA) where: Base-Base interactions energy: -343.079 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.162 local terms energy: -140.559780 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -488.036648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.036648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626512 (E_RNA) where: Base-Base interactions energy: -349.376 where: short stacking energy: -154.630 Base-Backbone interact. energy: 0.377 local terms energy: -139.628048 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -465.358446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.358446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531010 (E_RNA) where: Base-Base interactions energy: -345.363 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.665 local terms energy: -119.503351 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.760 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -438.686812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.686812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342946 (E_RNA) where: Base-Base interactions energy: -316.194 where: short stacking energy: -133.622 Base-Backbone interact. energy: 2.187 local terms energy: -126.335960 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 1.656 (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: 332 Temperature: 0.900000 Total energy: -545.972474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167836 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.030 local terms energy: -154.922969 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -548.813345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.878408 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -166.726 Base-Backbone interact. energy: 0.357 local terms energy: -162.993930 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -44.634 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -537.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280316 (E_RNA) where: Base-Base interactions energy: -394.537 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.565 local terms energy: -142.178710 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -524.332697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.332697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757556 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -165.692 Base-Backbone interact. energy: 0.196 local terms energy: -159.411415 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -42.388 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -529.992931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.992931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.206468 (E_RNA) where: Base-Base interactions energy: -379.706 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.138 local terms energy: -150.363240 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -44.182 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: 332 Temperature: 1.150000 Total energy: -508.468362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.468362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691182 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.302 local terms energy: -148.298457 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -488.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.445584 (E_RNA) where: Base-Base interactions energy: -350.163 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.033 local terms energy: -138.249805 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -482.048646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.048646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670983 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.549 local terms energy: -138.009581 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -473.120949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.120949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654351 (E_RNA) where: Base-Base interactions energy: -347.371 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.171 local terms energy: -127.112272 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -42.377 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -436.760289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.760289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.283916 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -136.406 Base-Backbone interact. energy: 0.617 local terms energy: -123.777470 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -551.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912928 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.508 local terms energy: -163.106431 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -549.449464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573217 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.173 local terms energy: -161.696360 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -533.180293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.428184 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.062 local terms energy: -150.013607 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -526.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764959 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.510 local terms energy: -146.809632 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -512.543756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.543756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939877 (E_RNA) where: Base-Base interactions energy: -362.741 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.008 local terms energy: -150.190743 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -504.898736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.898736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.113276 (E_RNA) where: Base-Base interactions energy: -353.541 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.021 local terms energy: -151.551513 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -489.553481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.058907 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -126.415 Base-Backbone interact. energy: -1.313 local terms energy: -138.572150 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -480.651533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.651533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.150869 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.455 local terms energy: -142.420003 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -457.538425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.684393 (E_RNA) where: Base-Base interactions energy: -339.607 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.267 local terms energy: -117.809654 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.821 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -432.619930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.619930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.527941 (E_RNA) where: Base-Base interactions energy: -309.192 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.030 local terms energy: -124.306100 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -33.938 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -546.876560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241750 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -163.469 Base-Backbone interact. energy: -1.030 local terms energy: -157.318334 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -537.023867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354485 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.003 local terms energy: -165.611709 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -533.987516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.987516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042664 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -158.162 Base-Backbone interact. energy: 0.670 local terms energy: -153.019489 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -521.853915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956691 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.663 local terms energy: -151.281291 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -514.289294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.289294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408808 (E_RNA) where: Base-Base interactions energy: -354.668 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.298 local terms energy: -159.442608 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -508.965426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.965426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.372278 (E_RNA) where: Base-Base interactions energy: -357.258 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.642 local terms energy: -151.471840 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -41.463 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -513.839585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.839585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149194 (E_RNA) where: Base-Base interactions energy: -362.855 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.627 local terms energy: -150.667654 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -496.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.471683 (E_RNA) where: Base-Base interactions energy: -355.368 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.109 local terms energy: -140.994617 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -41.508 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -466.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403695 (E_RNA) where: Base-Base interactions energy: -335.095 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.168 local terms energy: -132.140826 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -39.114 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -429.021868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.021868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.520910 (E_RNA) where: Base-Base interactions energy: -290.881 where: short stacking energy: -135.487 Base-Backbone interact. energy: -1.055 local terms energy: -146.584742 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -558.925840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003178 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.324 local terms energy: -160.022575 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -43.921 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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -547.673687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780952 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.185 local terms energy: -163.486347 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -529.266700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.436790 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.268 local terms energy: -152.876693 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -518.661953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991491 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.100 local terms energy: -145.463744 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -529.100173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.100173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271286 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.194 local terms energy: -149.161529 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -40.642 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -520.690827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.690827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.854688 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.826 local terms energy: -150.913396 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -46.159 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -516.301887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.301887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388826 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -157.146 Base-Backbone interact. energy: 0.228 local terms energy: -144.134181 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -42.261 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -492.500190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.500190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854867 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.355 local terms energy: -136.446845 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -455.145524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.145524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.563273 (E_RNA) where: Base-Base interactions energy: -322.059 where: short stacking energy: -132.712 Base-Backbone interact. energy: 0.465 local terms energy: -133.969373 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -34.263 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -455.255653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.255653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.992677 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -130.883 Base-Backbone interact. energy: -1.283 local terms energy: -132.325394 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -35.512 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -552.560143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.560143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653591 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.153 local terms energy: -165.737288 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -547.382548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402776 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.477 local terms energy: -154.758569 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -42.772 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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -534.120267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.120267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402060 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.018 local terms energy: -159.381515 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -532.437848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809918 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.918 local terms energy: -150.757281 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -525.333146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719472 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -159.030 Base-Backbone interact. energy: -1.395 local terms energy: -146.025741 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -499.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661018 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.690 local terms energy: -129.826607 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -39.463 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -501.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305808 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.124 local terms energy: -145.154670 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -473.591903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834041 (E_RNA) where: Base-Base interactions energy: -328.990 where: short stacking energy: -137.780 Base-Backbone interact. energy: 0.055 local terms energy: -144.899169 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -479.381363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.939527 (E_RNA) where: Base-Base interactions energy: -345.239 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.058 local terms energy: -134.642231 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -40.272 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -424.277950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.277950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.788924 (E_RNA) where: Base-Base interactions energy: -307.964 where: short stacking energy: -126.846 Base-Backbone interact. energy: -0.272 local terms energy: -117.552538 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -553.529515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806511 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.172 local terms energy: -155.568585 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -537.619215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633468 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -171.189 Base-Backbone interact. energy: 0.306 local terms energy: -149.872557 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -540.856887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864400 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.146 local terms energy: -154.974016 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -521.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959820 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.301 local terms energy: -149.665916 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -510.571303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627881 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -154.972 Base-Backbone interact. energy: 0.946 local terms energy: -145.883345 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.689 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -505.710498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888557 (E_RNA) where: Base-Base interactions energy: -353.523 where: short stacking energy: -150.180 Base-Backbone interact. energy: -1.159 local terms energy: -151.206542 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -498.980749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.980749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614729 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.207 local terms energy: -133.071468 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -483.037769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.037769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.763499 (E_RNA) where: Base-Base interactions energy: -338.486 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.005 local terms energy: -145.272375 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -41.707 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -477.609447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.609447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.228984 (E_RNA) where: Base-Base interactions energy: -341.830 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.015 local terms energy: -137.384322 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -426.010741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.010741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.261054 (E_RNA) where: Base-Base interactions energy: -304.535 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.154 local terms energy: -121.571587 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -35.222 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -561.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480977 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.485 local terms energy: -164.824613 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -543.323206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533933 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.005 local terms energy: -162.068228 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -540.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802446 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.655 local terms energy: -149.101212 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -539.460434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564646 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.511 local terms energy: -152.384807 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -517.133927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.858737 (E_RNA) where: Base-Base interactions energy: -357.109 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.179 local terms energy: -160.570881 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.599 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: 338 Temperature: 1.150000 Total energy: -510.404405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778718 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.360 local terms energy: -148.349341 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -510.125942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405621 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.015 local terms energy: -157.720414 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -459.875587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.875587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.519612 (E_RNA) where: Base-Base interactions energy: -332.965 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.881 local terms energy: -126.674316 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -455.296402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.296402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.962020 (E_RNA) where: Base-Base interactions energy: -320.656 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.577 local terms energy: -134.728769 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -449.679303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.523640 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -137.568 Base-Backbone interact. energy: 1.537 local terms energy: -134.623101 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -557.058652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084656 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.823 local terms energy: -164.371040 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -545.063706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225015 (E_RNA) where: Base-Base interactions energy: -393.956 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.158 local terms energy: -151.111541 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -540.982133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.041565 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.678 local terms energy: -157.459610 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -523.809826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826691 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.174 local terms energy: -143.174017 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -528.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040906 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -155.088 Base-Backbone interact. energy: -1.550 local terms energy: -140.506452 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -506.621196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.621196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.982484 (E_RNA) where: Base-Base interactions energy: -360.799 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.257 local terms energy: -145.926356 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.320 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: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -484.701320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.701320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029853 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.114 local terms energy: -143.964679 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -447.443543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.443543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.477679 (E_RNA) where: Base-Base interactions energy: -320.919 where: short stacking energy: -139.343 Base-Backbone interact. energy: 0.624 local terms energy: -130.182369 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -425.781293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.982863 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.179 local terms energy: -110.512920 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -476.559786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.851038 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -144.256 Base-Backbone interact. energy: 1.604 local terms energy: -145.659155 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -561.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231541 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -169.297 Base-Backbone interact. energy: -1.144 local terms energy: -162.871460 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -552.419832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.419832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543192 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.218 local terms energy: -155.210065 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -41.156 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: 340 Temperature: 1.000000 Total energy: -534.217393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.217393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217393 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.299 local terms energy: -154.132318 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -543.292509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361096 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.526 local terms energy: -159.248878 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -43.663 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -519.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.722226 (E_RNA) where: Base-Base interactions energy: -363.704 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.288 local terms energy: -155.730751 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.601 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -509.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830631 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.226 local terms energy: -139.667117 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -500.618032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.618032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801515 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.402 local terms energy: -141.339403 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.057 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -463.836611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.990734 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.401 local terms energy: -133.774260 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.973 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -433.149975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.149975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.497607 (E_RNA) where: Base-Base interactions energy: -313.911 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.344 local terms energy: -121.243449 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -424.388021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.791625 (E_RNA) where: Base-Base interactions energy: -309.908 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.275 local terms energy: -114.608835 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -32.292 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -564.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879846 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.077 local terms energy: -161.966302 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -547.217910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276942 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.592 local terms energy: -164.780134 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -532.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020450 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.464 local terms energy: -146.235938 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -526.781088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.781088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.020706 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -155.611 Base-Backbone interact. energy: -1.154 local terms energy: -145.517194 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -517.487993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.599005 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.692 local terms energy: -143.526820 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -45.422 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -498.161162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.338607 (E_RNA) where: Base-Base interactions energy: -343.013 where: short stacking energy: -146.268 Base-Backbone interact. energy: 0.692 local terms energy: -156.017897 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -491.733379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.951373 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.283 local terms energy: -134.694001 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.804422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.804422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.520516 (E_RNA) where: Base-Base interactions energy: -357.384 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.456 local terms energy: -134.680578 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -425.493454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.493454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.617761 (E_RNA) where: Base-Base interactions energy: -305.538 where: short stacking energy: -125.002 Base-Backbone interact. energy: 0.474 local terms energy: -122.553904 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -32.872 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -446.219392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.219392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.941712 (E_RNA) where: Base-Base interactions energy: -322.385 where: short stacking energy: -125.951 Base-Backbone interact. energy: 0.913 local terms energy: -125.469431 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -30.915 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -564.004580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109452 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.205 local terms energy: -158.518455 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -545.108411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.195477 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.167 local terms energy: -156.757832 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.307 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -538.833364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097655 (E_RNA) where: Base-Base interactions energy: -374.341 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.586 local terms energy: -164.170720 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -536.997905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.997905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.128673 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.476 local terms energy: -148.683300 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -39.231 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -524.430967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.735642 (E_RNA) where: Base-Base interactions energy: -365.796 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.302 local terms energy: -158.637305 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -518.401475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.401475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.140258 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -157.974 Base-Backbone interact. energy: 1.114 local terms energy: -144.537943 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -489.704755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.055635 (E_RNA) where: Base-Base interactions energy: -338.930 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.364 local terms energy: -150.761548 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -485.495122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097660 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -145.286 Base-Backbone interact. energy: 0.860 local terms energy: -131.380344 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -438.468410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.465742 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.108 local terms energy: -126.488207 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -432.226327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.226327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.446392 (E_RNA) where: Base-Base interactions energy: -317.529 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.387 local terms energy: -114.531124 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -33.626 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -562.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056750 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.181 local terms energy: -157.153048 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -551.486063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.486063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558605 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -161.079 Base-Backbone interact. energy: -1.414 local terms energy: -152.429759 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -546.942013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402312 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -162.372 Base-Backbone interact. energy: 1.098 local terms energy: -158.979758 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -42.885 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -529.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738189 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.575 local terms energy: -159.000927 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -41.182 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -523.325236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.349007 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -162.830 Base-Backbone interact. energy: 1.365 local terms energy: -150.529037 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -502.550118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.761738 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -149.303 Base-Backbone interact. energy: -1.076 local terms energy: -147.148984 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -506.393462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802324 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -152.735 Base-Backbone interact. energy: -1.435 local terms energy: -133.297236 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -481.640129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.640129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246695 (E_RNA) where: Base-Base interactions energy: -346.397 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.601 local terms energy: -137.248677 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -458.809111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.809111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.713028 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.243 local terms energy: -107.565034 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -463.115834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.115834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.315313 (E_RNA) where: Base-Base interactions energy: -347.529 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.106 local terms energy: -115.681034 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -37.816 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -560.937018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968061 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.348 local terms energy: -155.736977 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -549.580344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.817705 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -159.205 Base-Backbone interact. energy: -1.249 local terms energy: -160.283009 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -43.734 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -531.251452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427776 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.051 local terms energy: -147.329534 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -530.913640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.913640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.181617 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.424 local terms energy: -144.139826 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -511.670689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798619 (E_RNA) where: Base-Base interactions energy: -359.734 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.707 local terms energy: -151.357225 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -505.775469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.775469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.870391 (E_RNA) where: Base-Base interactions energy: -354.232 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.243 local terms energy: -151.396046 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -43.339 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -489.764743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.746407 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -147.205 Base-Backbone interact. energy: 0.151 local terms energy: -145.555315 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.598 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -490.189040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.448291 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -161.743 Base-Backbone interact. energy: 3.084 local terms energy: -125.394544 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -471.317040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.596796 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.424 local terms energy: -128.490577 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -432.990632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.990632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041702 (E_RNA) where: Base-Base interactions energy: -309.418 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.416 local terms energy: -126.207559 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -558.513903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.513903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565322 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.258 local terms energy: -157.388988 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -546.447665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624354 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.839 local terms energy: -164.648939 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -42.990 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -532.308997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426804 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -159.488 Base-Backbone interact. energy: 2.331 local terms energy: -152.933979 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.723 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -524.705739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.833976 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.251 local terms energy: -135.981981 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -501.166344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.567668 (E_RNA) where: Base-Base interactions energy: -352.695 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.304 local terms energy: -148.568376 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -504.267689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.267689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380263 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.001 local terms energy: -143.203689 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -483.322159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.322159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.843533 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.094 local terms energy: -134.516181 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -468.420308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.420308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880379 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.064 local terms energy: -145.740917 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -477.295400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.295400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.396974 (E_RNA) where: Base-Base interactions energy: -342.052 where: short stacking energy: -151.369 Base-Backbone interact. energy: 1.685 local terms energy: -137.030430 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -39.811 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -450.199299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535155 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -137.745 Base-Backbone interact. energy: 0.268 local terms energy: -138.175726 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -35.705 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -550.652742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.652742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.064561 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.261 local terms energy: -153.770669 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.352 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: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -537.227197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632774 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.892 local terms energy: -160.831944 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -42.189 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -538.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.570294 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.988 local terms energy: -151.117961 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -515.458773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.550844 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -161.884 Base-Backbone interact. energy: 0.022 local terms energy: -151.825657 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -528.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.044277 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.564 local terms energy: -157.901710 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -492.597725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902100 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.040 local terms energy: -139.762509 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -43.366 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -489.667884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.018207 (E_RNA) where: Base-Base interactions energy: -347.542 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.103 local terms energy: -142.372815 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.493 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -473.006778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995496 (E_RNA) where: Base-Base interactions energy: -338.114 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.594 local terms energy: -135.287408 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -486.748868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.748868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.902869 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.281 local terms energy: -136.357172 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -458.024941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.024941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.673742 (E_RNA) where: Base-Base interactions energy: -332.120 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.315 local terms energy: -126.238353 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -40.417 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -550.452765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.533011 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.516 local terms energy: -152.935950 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -39.915 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -546.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591554 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.894 local terms energy: -159.002029 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.469 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -532.707158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.707158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.976410 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -155.520 Base-Backbone interact. energy: 0.370 local terms energy: -154.600692 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -527.408039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464133 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.136 local terms energy: -150.178994 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -42.933 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -505.807701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.807701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.227841 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.065 local terms energy: -147.033936 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -488.431626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.431626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703189 (E_RNA) where: Base-Base interactions energy: -341.878 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.624 local terms energy: -146.201036 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -504.807915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.807915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980239 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.499 local terms energy: -141.139249 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.908 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -481.212223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.212223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.342588 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.777 local terms energy: -131.394259 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -37.159 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -451.078278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.078278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324988 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.385 local terms energy: -129.590991 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 2.247 (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: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -456.629888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.629888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.303248 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.289 local terms energy: -143.395551 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -561.523003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827563 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -168.019 Base-Backbone interact. energy: -1.251 local terms energy: -163.226548 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -44.868 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -543.910402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114280 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.948 local terms energy: -147.086768 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -40.076 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: 348 Temperature: 1.000000 Total energy: -538.041544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.041544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.097282 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.386 local terms energy: -147.094569 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -518.217397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541947 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.651 local terms energy: -144.994372 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -522.593076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.593076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652943 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -155.336 Base-Backbone interact. energy: 0.396 local terms energy: -154.746397 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.933 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -518.780605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989747 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.045 local terms energy: -145.430305 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -504.254889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436013 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.092 local terms energy: -139.790515 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -43.149 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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -504.211158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.211158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.466996 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.094 local terms energy: -147.423185 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -474.132567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.132567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.388622 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.091 local terms energy: -136.033520 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -39.003 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -438.566186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.387433 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.999 local terms energy: -112.463256 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.821 (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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -558.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585193 (E_RNA) where: Base-Base interactions energy: -402.269 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.842 local terms energy: -155.473465 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -540.723883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.723883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.843715 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.332 local terms energy: -151.646253 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -538.300264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.444007 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.498 local terms energy: -152.068147 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -532.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.587905 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.006 local terms energy: -143.480680 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.858 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -506.562467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731020 (E_RNA) where: Base-Base interactions energy: -365.528 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.984 local terms energy: -140.219004 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -40.008 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -519.359135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.638655 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -160.012 Base-Backbone interact. energy: 1.661 local terms energy: -147.260951 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -505.762974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.028980 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.314 local terms energy: -153.070899 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -496.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278429 (E_RNA) where: Base-Base interactions energy: -348.795 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.702 local terms energy: -147.781745 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -40.948 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: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -470.986747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.277488 (E_RNA) where: Base-Base interactions energy: -344.736 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.096 local terms energy: -126.446359 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -474.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303372 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.184 local terms energy: -107.933677 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -563.927550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343124 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.357 local terms energy: -166.675132 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -551.941138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045474 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.475 local terms energy: -161.228405 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -539.987812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219973 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.090 local terms energy: -151.959949 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -533.256471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392627 (E_RNA) where: Base-Base interactions energy: -384.620 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.702 local terms energy: -148.071012 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -517.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.631995 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -169.142 Base-Backbone interact. energy: 1.241 local terms energy: -157.251431 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -497.995791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009261 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.082 local terms energy: -140.156211 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.648 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -493.567407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.567407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.268102 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.047 local terms energy: -145.002173 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -497.312142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.312142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.438916 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -155.867 Base-Backbone interact. energy: -1.276 local terms energy: -143.844853 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.013 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -443.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.773686 (E_RNA) where: Base-Base interactions energy: -322.531 where: short stacking energy: -125.959 Base-Backbone interact. energy: 0.370 local terms energy: -123.612949 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -477.996404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.996404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572652 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.639 local terms energy: -137.845898 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -558.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997614 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.284 local terms energy: -163.651246 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -45.224 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -563.596788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693254 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.650 local terms energy: -169.687842 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -45.847 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -533.947079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.947079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.008731 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -157.914 Base-Backbone interact. energy: -1.280 local terms energy: -166.125510 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -49.915 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -530.020665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.020665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.428231 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.508 local terms energy: -155.334238 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -519.389574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651173 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.118 local terms energy: -152.086692 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.219 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -507.288690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.579792 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.374 local terms energy: -145.789367 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -41.955 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -510.736180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.736180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.240276 (E_RNA) where: Base-Base interactions energy: -361.451 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.324 local terms energy: -149.465886 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -445.042912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.042912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190374 (E_RNA) where: Base-Base interactions energy: -323.893 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.215 local terms energy: -121.082213 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -475.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.665479 (E_RNA) where: Base-Base interactions energy: -349.783 where: short stacking energy: -146.283 Base-Backbone interact. energy: 1.632 local terms energy: -127.514422 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -39.371 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -461.076129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.076129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.164433 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.085 local terms energy: -120.072508 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -43.347 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -557.507739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661759 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.566 local terms energy: -163.010124 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.370 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: 352 Temperature: 0.950000 Total energy: -546.525900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.525900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838001 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.349 local terms energy: -151.762390 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -541.039784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185940 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.161 local terms energy: -160.225645 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -45.413 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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -525.929761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.929761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154094 (E_RNA) where: Base-Base interactions energy: -380.153 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.006 local terms energy: -145.995425 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -44.152 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -519.527873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.527873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735241 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.419 local terms energy: -151.776224 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.995 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -497.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.856123 (E_RNA) where: Base-Base interactions energy: -371.909 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.099 local terms energy: -125.847654 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -39.448 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -504.212899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663560 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.562 local terms energy: -141.950751 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -469.893854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.893854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.057770 (E_RNA) where: Base-Base interactions energy: -338.572 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.098 local terms energy: -131.387686 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.962 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -485.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.734373 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -144.887 Base-Backbone interact. energy: -1.190 local terms energy: -126.799006 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -453.404835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.404835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.821664 (E_RNA) where: Base-Base interactions energy: -326.989 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.199 local terms energy: -126.633696 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -552.116670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249365 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -156.695 Base-Backbone interact. energy: -1.064 local terms energy: -164.918473 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -556.748852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801417 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.617 local terms energy: -156.039188 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -43.290 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -539.205956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381109 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.769 local terms energy: -158.725660 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -42.640 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -522.362330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.362330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721221 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -159.631 Base-Backbone interact. energy: -1.571 local terms energy: -155.134854 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -529.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012691 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -160.952 Base-Backbone interact. energy: 0.140 local terms energy: -154.373907 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -510.970716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.070220 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.693 local terms energy: -137.961858 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -501.829228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.829228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068565 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.108 local terms energy: -142.437268 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -41.734 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -469.339171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.339171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.210719 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.741 local terms energy: -133.356666 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 3.872 (S_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: 353 Temperature: 1.300000 Total energy: -458.182937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.182937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607131 (E_RNA) where: Base-Base interactions energy: -329.877 where: short stacking energy: -130.387 Base-Backbone interact. energy: -1.009 local terms energy: -127.721470 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -469.540463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.540463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908332 (E_RNA) where: Base-Base interactions energy: -331.564 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.544 local terms energy: -137.799726 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.130 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -561.931369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.931369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983663 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.265 local terms energy: -157.553279 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -541.926884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322394 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.308 local terms energy: -167.371267 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.403 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -535.048733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249383 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.181 local terms energy: -146.765560 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -530.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078329 (E_RNA) where: Base-Base interactions energy: -369.653 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.370 local terms energy: -161.055809 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.692 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: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -522.045455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.045455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136054 (E_RNA) where: Base-Base interactions energy: -374.547 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.078 local terms energy: -147.511077 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -46.448 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -501.431030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618861 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.033 local terms energy: -142.048926 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -497.733440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.733440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.102506 (E_RNA) where: Base-Base interactions energy: -349.664 where: short stacking energy: -150.684 Base-Backbone interact. energy: -1.410 local terms energy: -147.028669 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -45.916 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -476.520837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.520837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.188912 (E_RNA) where: Base-Base interactions energy: -343.638 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.602 local terms energy: -134.948514 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -460.108150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.108150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.545331 (E_RNA) where: Base-Base interactions energy: -316.908 where: short stacking energy: -128.364 Base-Backbone interact. energy: 0.294 local terms energy: -143.931246 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -452.984256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.094100 (E_RNA) where: Base-Base interactions energy: -336.346 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.202 local terms energy: -116.546781 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -35.384 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -560.033797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058165 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.074 local terms energy: -157.212373 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -546.951231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427796 (E_RNA) where: Base-Base interactions energy: -390.170 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.336 local terms energy: -156.921885 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -549.945908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201863 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.470 local terms energy: -152.524575 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -521.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837782 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.620 local terms energy: -144.279971 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -41.398 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -522.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.579914 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.042 local terms energy: -152.495075 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -42.803 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -507.031194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.250547 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -143.680 Base-Backbone interact. energy: -1.346 local terms energy: -151.711949 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -44.405 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -491.662665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.873683 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.081 local terms energy: -141.179539 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -482.464529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.464529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.203599 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.015 local terms energy: -141.398373 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -472.962709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.962709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.055463 (E_RNA) where: Base-Base interactions energy: -342.029 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.795 local terms energy: -133.232051 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -454.112026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.112026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327493 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.173 local terms energy: -140.128064 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.077 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -556.365273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956660 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.421 local terms energy: -159.698318 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -42.515 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -544.214346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.214346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.360975 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.352 local terms energy: -151.744971 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -40.812 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -527.746319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062104 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.930 local terms energy: -158.473766 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -535.972040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.203283 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.119 local terms energy: -152.357155 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.706 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -521.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126234 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.125 local terms energy: -148.408868 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -516.972406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.972406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.050159 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.201 local terms energy: -147.091660 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -493.602026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.180879 (E_RNA) where: Base-Base interactions energy: -356.221 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.258 local terms energy: -137.701126 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -469.236744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.236744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.518580 (E_RNA) where: Base-Base interactions energy: -334.037 where: short stacking energy: -130.984 Base-Backbone interact. energy: -0.716 local terms energy: -134.765671 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -462.130675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.130675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.185439 (E_RNA) where: Base-Base interactions energy: -327.097 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.249 local terms energy: -136.840084 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -441.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168391 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.850 local terms energy: -119.315671 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -37.163 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -558.874080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978387 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.529 local terms energy: -157.108265 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -40.912 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -544.558047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.558047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.668890 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.396 local terms energy: -150.963797 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -45.533 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: 357 Temperature: 1.000000 Total energy: -531.753942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.923271 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.465 local terms energy: -147.021321 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.093 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -531.370453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480360 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.423 local terms energy: -154.719620 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -526.019828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.019828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215225 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.385 local terms energy: -147.900112 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -501.173790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.173790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.600706 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.473 local terms energy: -137.518360 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.800 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: 357 Temperature: 1.200000 Total energy: -507.430316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568417 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.468 local terms energy: -142.840322 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -448.603945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.603945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.426598 (E_RNA) where: Base-Base interactions energy: -320.123 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.346 local terms energy: -128.957994 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -474.578107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.578107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.648506 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -137.727 Base-Backbone interact. energy: -0.438 local terms energy: -133.012308 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 1.070 (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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -464.538513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.538513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.880417 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.652 local terms energy: -142.009472 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -559.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985594 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -165.328 Base-Backbone interact. energy: 0.913 local terms energy: -153.894534 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -545.809483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934702 (E_RNA) where: Base-Base interactions energy: -390.656 where: short stacking energy: -166.998 Base-Backbone interact. energy: 0.056 local terms energy: -155.334966 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -536.492440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.683623 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.369 local terms energy: -150.236952 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -530.149965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.464816 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -162.664 Base-Backbone interact. energy: -1.420 local terms energy: -145.903326 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -519.539375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802888 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.252 local terms energy: -141.665208 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -490.291323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.291323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535503 (E_RNA) where: Base-Base interactions energy: -349.358 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.139 local terms energy: -141.037758 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.478 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -494.762233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175587 (E_RNA) where: Base-Base interactions energy: -360.895 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.610 local terms energy: -133.669913 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -468.707520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.707520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.216434 (E_RNA) where: Base-Base interactions energy: -334.420 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.047 local terms energy: -134.748835 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -441.081620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.081620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648290 (E_RNA) where: Base-Base interactions energy: -311.934 where: short stacking energy: -131.483 Base-Backbone interact. energy: -1.216 local terms energy: -128.498285 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -439.635091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.635091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.347379 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -129.168 Base-Backbone interact. energy: -0.096 local terms energy: -112.200948 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -552.761828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882973 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -159.369 Base-Backbone interact. energy: 0.444 local terms energy: -146.826889 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -542.666146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.666146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750094 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -154.837 Base-Backbone interact. energy: 0.698 local terms energy: -157.120472 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -536.299375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.436360 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.333 local terms energy: -150.222491 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.434 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -531.388317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.388317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996212 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -165.325 Base-Backbone interact. energy: -1.591 local terms energy: -140.587601 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -40.693 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -522.509985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544406 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.138 local terms energy: -135.644733 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -42.697 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -510.823530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.936752 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.726 local terms energy: -142.000239 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -525.519532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676066 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.172 local terms energy: -136.733124 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -42.239 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -476.305533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.757555 (E_RNA) where: Base-Base interactions energy: -331.445 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.703 local terms energy: -146.015974 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -476.551988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.551988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.049230 (E_RNA) where: Base-Base interactions energy: -344.206 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.280 local terms energy: -132.563520 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -34.443 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -458.206853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743228 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.307 local terms energy: -133.953760 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -547.455489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.455489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.495906 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.557 local terms energy: -156.313305 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.905 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -545.587354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823224 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.129 local terms energy: -139.991402 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -530.561786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608213 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.068 local terms energy: -139.300032 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -40.606 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -530.167629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.406331 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.897 local terms energy: -145.898149 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -517.774541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.272127 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.198 local terms energy: -152.977478 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.952 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: 360 Temperature: 1.150000 Total energy: -518.010099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177649 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.160 local terms energy: -148.266798 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -501.404058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.851102 (E_RNA) where: Base-Base interactions energy: -355.258 where: short stacking energy: -147.486 Base-Backbone interact. energy: 0.453 local terms energy: -147.045698 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -482.793325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.793325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.352632 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.165 local terms energy: -140.644978 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -433.102021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.102021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.778399 (E_RNA) where: Base-Base interactions energy: -301.696 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.729 local terms energy: -131.352864 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -32.473 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -457.500722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.746576 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.725 local terms energy: -127.180532 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -541.373263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540929 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.924 local terms energy: -157.181500 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -544.844437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.844437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937287 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.650 local terms energy: -151.807760 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -542.354246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550533 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -160.712 Base-Backbone interact. energy: -1.283 local terms energy: -150.473189 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -524.993525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104236 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.210 local terms energy: -144.355524 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -530.917430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301506 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -159.748 Base-Backbone interact. energy: -1.460 local terms energy: -139.649206 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -498.409894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.409894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315802 (E_RNA) where: Base-Base interactions energy: -343.848 where: short stacking energy: -155.530 Base-Backbone interact. energy: 0.200 local terms energy: -155.667483 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.990 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -479.790169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.980622 (E_RNA) where: Base-Base interactions energy: -338.420 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.225 local terms energy: -141.335364 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.836 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -480.348831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.348831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468599 (E_RNA) where: Base-Base interactions energy: -347.732 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.186 local terms energy: -132.550746 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -41.088 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -479.690741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.690741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.005157 (E_RNA) where: Base-Base interactions energy: -343.969 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.096 local terms energy: -135.939835 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -440.911587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.499368 (E_RNA) where: Base-Base interactions energy: -315.230 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.375 local terms energy: -125.894156 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.106 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -554.987186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059520 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.431 local terms energy: -155.640636 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -39.621 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -544.675422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684888 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.211 local terms energy: -148.018970 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -543.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954497 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -159.958 Base-Backbone interact. energy: -1.516 local terms energy: -151.253113 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -523.322790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.456156 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.006 local terms energy: -150.552003 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -41.180 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -519.814499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.814499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487363 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.288 local terms energy: -141.801563 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.122 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -502.704965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096476 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.104 local terms energy: -134.889406 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -42.173 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -503.990945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.990945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158214 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.122 local terms energy: -147.313162 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -474.481492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.481492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.360335 (E_RNA) where: Base-Base interactions energy: -340.440 where: short stacking energy: -128.652 Base-Backbone interact. energy: -1.488 local terms energy: -133.432249 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -456.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.382710 (E_RNA) where: Base-Base interactions energy: -328.408 where: short stacking energy: -136.648 Base-Backbone interact. energy: -0.030 local terms energy: -128.944740 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.757925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.757925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.869254 (E_RNA) where: Base-Base interactions energy: -346.574 where: short stacking energy: -149.036 Base-Backbone interact. energy: 0.453 local terms energy: -136.748308 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -36.803 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -544.725013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.725013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.045037 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.707 local terms energy: -139.513377 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -541.897207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960012 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -157.619 Base-Backbone interact. energy: -1.761 local terms energy: -149.303055 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.675 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: 363 Temperature: 1.000000 Total energy: -543.657612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678285 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.144 local terms energy: -154.321906 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -41.952 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -533.994827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059791 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.197 local terms energy: -151.315037 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -43.579 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -519.518034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.518034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710589 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.010 local terms energy: -146.173896 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -512.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657173 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.788 local terms energy: -138.050810 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -42.489 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -493.595967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.718821 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.171 local terms energy: -142.126948 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -44.410 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -484.528848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.528848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.560866 (E_RNA) where: Base-Base interactions energy: -356.772 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.548 local terms energy: -127.241397 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -451.780099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.780099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.129225 (E_RNA) where: Base-Base interactions energy: -321.519 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.620 local terms energy: -129.990396 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -452.149227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.149227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.326017 (E_RNA) where: Base-Base interactions energy: -323.539 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.079 local terms energy: -128.707777 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -552.271208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373655 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.489 local terms energy: -154.197624 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -561.667881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682593 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.543 local terms energy: -155.520682 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -42.644 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: 364 Temperature: 1.000000 Total energy: -543.022274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251255 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.175 local terms energy: -156.176869 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -535.376589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516790 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.254 local terms energy: -146.735230 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -41.190 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -524.467470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736232 (E_RNA) where: Base-Base interactions energy: -375.335 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.001 local terms energy: -149.401052 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -46.651 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: 364 Temperature: 1.150000 Total energy: -513.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052131 (E_RNA) where: Base-Base interactions energy: -369.749 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.328 local terms energy: -143.975331 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -515.233918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673980 (E_RNA) where: Base-Base interactions energy: -373.133 where: short stacking energy: -151.214 Base-Backbone interact. energy: -1.979 local terms energy: -140.561911 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -488.213111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.213111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.715633 (E_RNA) where: Base-Base interactions energy: -343.641 where: short stacking energy: -151.843 Base-Backbone interact. energy: 0.198 local terms energy: -145.273185 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -490.339748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.339748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.680971 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.194 local terms energy: -139.162789 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.699 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -460.969857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.529619 (E_RNA) where: Base-Base interactions energy: -323.427 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.099 local terms energy: -138.003379 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -38.949 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -548.485191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570602 (E_RNA) where: Base-Base interactions energy: -387.765 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.616 local terms energy: -160.189208 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -41.339 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: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -553.125482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131278 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.881 local terms energy: -162.574022 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -529.872727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016893 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.949 local terms energy: -145.793812 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -524.820809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.820809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.961391 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -156.812 Base-Backbone interact. energy: -2.052 local terms energy: -148.159835 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -536.477177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595002 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -158.590 Base-Backbone interact. energy: -1.814 local terms energy: -145.142815 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -516.698772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.971457 (E_RNA) where: Base-Base interactions energy: -369.143 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.199 local terms energy: -147.629700 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -513.078371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.078371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121240 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -152.731 Base-Backbone interact. energy: -1.227 local terms energy: -139.540570 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.551 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -509.560099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.560099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043230 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.424 local terms energy: -150.922055 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -472.696288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.696288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885333 (E_RNA) where: Base-Base interactions energy: -335.293 where: short stacking energy: -144.200 Base-Backbone interact. energy: -1.064 local terms energy: -136.527641 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -424.621235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.621235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.051797 (E_RNA) where: Base-Base interactions energy: -305.562 where: short stacking energy: -129.741 Base-Backbone interact. energy: -0.489 local terms energy: -121.001075 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -557.369612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559348 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.554 local terms energy: -159.513372 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -542.987982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082589 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.286 local terms energy: -157.555107 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -544.390504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644096 (E_RNA) where: Base-Base interactions energy: -384.657 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.480 local terms energy: -159.506602 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.186 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -528.538601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.538601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.805004 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -152.349 Base-Backbone interact. energy: -1.540 local terms energy: -152.676763 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -525.086843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.120263 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.313 local terms energy: -146.586984 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -520.316687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.515181 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -149.142 Base-Backbone interact. energy: -1.250 local terms energy: -139.188974 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -498.290710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500135 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.079 local terms energy: -137.961649 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -476.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.158421 (E_RNA) where: Base-Base interactions energy: -341.740 where: short stacking energy: -136.500 Base-Backbone interact. energy: -1.441 local terms energy: -135.977876 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -475.063050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.063050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.320698 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -137.917 Base-Backbone interact. energy: -1.747 local terms energy: -137.110595 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -421.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.552912 (E_RNA) where: Base-Base interactions energy: -300.474 where: short stacking energy: -123.911 Base-Backbone interact. energy: -1.312 local terms energy: -121.766430 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -32.652 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -545.292247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423067 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.942 local terms energy: -145.828302 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -545.568481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.568481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871122 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.205 local terms energy: -156.468480 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -45.793 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -536.427021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.688796 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.447 local terms energy: -153.150955 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -42.825 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -539.634368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.634368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.018739 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.540 local terms energy: -153.831370 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -39.885 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -518.444162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.444162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.587128 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.421 local terms energy: -144.506409 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -39.382 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -499.962930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.962930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.059617 (E_RNA) where: Base-Base interactions energy: -366.061 where: short stacking energy: -153.777 Base-Backbone interact. energy: -1.034 local terms energy: -132.964049 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -504.507570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.507570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.637750 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.417 local terms energy: -142.539694 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -43.839 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -500.342634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.342634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.524867 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.001 local terms energy: -139.596883 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -468.453037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563313 (E_RNA) where: Base-Base interactions energy: -327.894 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.250 local terms energy: -141.419293 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -449.485901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.485901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867537 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.510 local terms energy: -126.702321 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.204 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -543.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005753 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.621 local terms energy: -147.762984 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -544.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252866 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -166.342 Base-Backbone interact. energy: -2.638 local terms energy: -153.105574 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -530.335113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.335113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388166 (E_RNA) where: Base-Base interactions energy: -385.601 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.184 local terms energy: -144.602533 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -526.823520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104762 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.188 local terms energy: -144.860661 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -506.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.336908 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.458 local terms energy: -139.256115 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -518.534994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.534994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.797772 (E_RNA) where: Base-Base interactions energy: -375.185 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.048 local terms energy: -143.564941 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -488.724669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.724669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120449 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -140.700 Base-Backbone interact. energy: -0.402 local terms energy: -130.550312 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -494.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.162423 (E_RNA) where: Base-Base interactions energy: -358.693 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.260 local terms energy: -136.209880 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -467.368649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.662072 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.012 local terms energy: -129.082406 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -38.701 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -464.351942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.673395 (E_RNA) where: Base-Base interactions energy: -335.174 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.787 local terms energy: -128.712146 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -42.572 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -539.041163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.098695 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.275 local terms energy: -142.527670 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -35.003 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -543.522035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.522035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545414 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -167.791 Base-Backbone interact. energy: -1.473 local terms energy: -164.013046 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -529.055176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.055176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397525 (E_RNA) where: Base-Base interactions energy: -376.261 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.715 local terms energy: -152.421588 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -537.573456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836600 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.312 local terms energy: -152.853706 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -43.798 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -517.356727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.356727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.536796 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.853 local terms energy: -140.932582 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -503.474663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.474663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.794845 (E_RNA) where: Base-Base interactions energy: -357.993 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.009 local terms energy: -145.792632 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -40.441 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -514.616374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904520 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.889 local terms energy: -145.127538 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -478.897245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.897245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.385533 (E_RNA) where: Base-Base interactions energy: -346.842 where: short stacking energy: -148.312 Base-Backbone interact. energy: 0.636 local terms energy: -133.179811 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -488.922367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.241696 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -147.870 Base-Backbone interact. energy: 0.084 local terms energy: -141.515457 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -469.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.576564 (E_RNA) where: Base-Base interactions energy: -337.528 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.705 local terms energy: -131.343965 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -545.632503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.632503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655672 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.158 local terms energy: -150.910111 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -544.260145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.469994 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -157.239 Base-Backbone interact. energy: -1.872 local terms energy: -150.140186 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -549.250867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.250867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440330 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -161.778 Base-Backbone interact. energy: -1.296 local terms energy: -149.943443 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -534.316044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.316044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.536344 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.214 local terms energy: -145.912249 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -41.193 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: 370 Temperature: 1.100000 Total energy: -515.102728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.102728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294275 (E_RNA) where: Base-Base interactions energy: -362.978 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.001 local terms energy: -152.315294 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -507.259915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.394523 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.366 local terms energy: -145.902885 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -488.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.003122 (E_RNA) where: Base-Base interactions energy: -338.795 where: short stacking energy: -139.425 Base-Backbone interact. energy: 0.839 local terms energy: -151.047393 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -476.657236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.657236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.855806 (E_RNA) where: Base-Base interactions energy: -343.912 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.582 local terms energy: -132.361154 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -485.280532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.280532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.512135 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.209 local terms energy: -135.335371 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -464.013522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.013522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.265872 (E_RNA) where: Base-Base interactions energy: -344.188 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.374 local terms energy: -119.703856 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -37.092 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -545.826107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178148 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.592 local terms energy: -166.877129 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -547.486297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668013 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -160.064 Base-Backbone interact. energy: 0.684 local terms energy: -160.781607 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -41.242 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: 371 Temperature: 1.000000 Total energy: -538.094534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.260382 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.876 local terms energy: -158.741568 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -515.025435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.025435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487658 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.187 local terms energy: -158.579875 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -44.275 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -514.778611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.193434 (E_RNA) where: Base-Base interactions energy: -369.908 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.545 local terms energy: -144.740366 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.535 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -496.305649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.305649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.595084 (E_RNA) where: Base-Base interactions energy: -361.458 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.381 local terms energy: -134.755911 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -499.553920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.553920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797869 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.105 local terms energy: -143.942751 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -466.508548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.508548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.437905 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.793 local terms energy: -139.033428 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -36.293 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -427.483152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.483152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.330196 (E_RNA) where: Base-Base interactions energy: -302.430 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.637 local terms energy: -125.263261 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -429.919844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818943 (E_RNA) where: Base-Base interactions energy: -307.919 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.189 local terms energy: -123.710049 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -564.523954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827416 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.258 local terms energy: -163.957969 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -543.415816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.613274 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.007 local terms energy: -162.328830 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -536.772608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.772608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944644 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.257 local terms energy: -147.666620 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -527.228043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.346824 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.090 local terms energy: -157.296812 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -520.035155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.395637 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -146.402 Base-Backbone interact. energy: -2.471 local terms energy: -144.587157 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -35.600 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -507.146538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.552608 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -153.456 Base-Backbone interact. energy: 1.196 local terms energy: -138.120974 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -476.641505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.641505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.933196 (E_RNA) where: Base-Base interactions energy: -345.746 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.365 local terms energy: -132.822765 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -467.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.856218 (E_RNA) where: Base-Base interactions energy: -332.264 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.738 local terms energy: -134.854980 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.726 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -506.298604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.298604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408842 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.022 local terms energy: -145.874721 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -418.733877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.733877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.484988 (E_RNA) where: Base-Base interactions energy: -314.272 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.175 local terms energy: -105.038598 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -553.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353032 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.117 local terms energy: -157.056122 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -44.819 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -534.895767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159286 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -156.722 Base-Backbone interact. energy: 0.026 local terms energy: -158.578864 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -546.184237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.184237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.387812 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.931 local terms energy: -163.758823 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -46.356 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -527.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765712 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.187 local terms energy: -150.370633 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -522.934635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.023873 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.603 local terms energy: -140.378401 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -44.044 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -514.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.775956 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.606 local terms energy: -141.273828 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.591 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -498.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.788889 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.423 local terms energy: -152.583081 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -42.263 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -489.265583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.594177 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.081 local terms energy: -137.868344 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -472.927815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.927815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514822 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.109 local terms energy: -142.255284 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -421.588364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.588364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.109529 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.584 local terms energy: -122.776420 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -552.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669957 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.689 local terms energy: -155.790773 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.602 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -552.921154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.936784 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.844 local terms energy: -155.143145 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -538.898883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.898883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031091 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.951 local terms energy: -137.906786 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -518.438972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.581449 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.108 local terms energy: -139.929897 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -525.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.123858 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.128 local terms energy: -139.380754 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -42.029 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: 374 Temperature: 1.150000 Total energy: -502.833322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.833322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.376096 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.164 local terms energy: -147.582166 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -518.459240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.672820 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.100 local terms energy: -141.705355 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -467.954182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.665020 (E_RNA) where: Base-Base interactions energy: -330.829 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.691 local terms energy: -137.145323 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -36.933 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -452.096285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.227177 (E_RNA) where: Base-Base interactions energy: -338.189 where: short stacking energy: -128.772 Base-Backbone interact. energy: -2.058 local terms energy: -111.980795 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.512 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -411.629765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.629765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.070315 (E_RNA) where: Base-Base interactions energy: -288.189 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.750 local terms energy: -124.131064 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 1.441 (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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -542.590269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.590269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749830 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.385 local terms energy: -155.947376 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -39.784 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -541.606575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.606575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836158 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.576 local terms energy: -153.963255 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -526.135546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.135546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387146 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.654 local terms energy: -142.339111 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -534.312316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422209 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.748 local terms energy: -144.214320 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -525.240858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.240858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464544 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.098 local terms energy: -149.326598 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.574 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -529.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276142 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.268 local terms energy: -153.408829 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -46.806 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -480.244590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.244590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.515535 (E_RNA) where: Base-Base interactions energy: -337.051 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.530 local terms energy: -142.935057 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -486.191205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.191205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375633 (E_RNA) where: Base-Base interactions energy: -346.140 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.979 local terms energy: -139.256672 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -476.819715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.819715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.023354 (E_RNA) where: Base-Base interactions energy: -338.916 where: short stacking energy: -135.516 Base-Backbone interact. energy: -1.174 local terms energy: -136.932814 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -43.233 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -462.413168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.413168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.054774 (E_RNA) where: Base-Base interactions energy: -328.493 where: short stacking energy: -147.184 Base-Backbone interact. energy: 0.775 local terms energy: -135.336397 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -564.263790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328228 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.543 local terms energy: -163.543748 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -535.183253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659860 (E_RNA) where: Base-Base interactions energy: -383.297 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.913 local terms energy: -151.449874 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -526.081116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.081116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581839 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.285 local terms energy: -160.856824 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -538.367294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458880 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.842 local terms energy: -150.145531 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -537.251037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.251037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.433873 (E_RNA) where: Base-Base interactions energy: -385.730 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.192 local terms energy: -151.511871 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -43.014 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -507.996842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.996842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052649 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.942 local terms energy: -139.100376 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -41.142 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: 376 Temperature: 1.200000 Total energy: -476.944652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.944652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.151281 (E_RNA) where: Base-Base interactions energy: -338.902 where: short stacking energy: -138.417 Base-Backbone interact. energy: 0.391 local terms energy: -138.640041 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -480.483530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644740 (E_RNA) where: Base-Base interactions energy: -351.842 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.030 local terms energy: -128.772752 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -451.723114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.723114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.503430 (E_RNA) where: Base-Base interactions energy: -325.809 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.944 local terms energy: -126.750131 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -29.999 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: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -439.659475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.659475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.961995 (E_RNA) where: Base-Base interactions energy: -307.747 where: short stacking energy: -131.514 Base-Backbone interact. energy: 1.022 local terms energy: -133.236361 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.422 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -557.017981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056203 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.195 local terms energy: -160.549380 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -547.251411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522525 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -153.136 Base-Backbone interact. energy: -1.593 local terms energy: -165.603302 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -45.033 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: 377 Temperature: 1.000000 Total energy: -537.479307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.479307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.571608 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.214 local terms energy: -151.806661 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -523.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.120371 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.125 local terms energy: -139.818955 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -518.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169667 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.922 local terms energy: -142.300516 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -38.872 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: 377 Temperature: 1.150000 Total energy: -501.609873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.609873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793424 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.106 local terms energy: -151.636870 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -41.409 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -512.968744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091318 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.805 local terms energy: -128.928431 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -38.342 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -463.449969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.449969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842945 (E_RNA) where: Base-Base interactions energy: -330.846 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.948 local terms energy: -132.048745 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -455.215058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.215058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.463568 (E_RNA) where: Base-Base interactions energy: -331.644 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.498 local terms energy: -123.321929 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -431.946717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.946717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.931105 (E_RNA) where: Base-Base interactions energy: -304.798 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.368 local terms energy: -127.764815 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -557.891727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124759 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -158.271 Base-Backbone interact. energy: -1.708 local terms energy: -159.876530 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -550.528601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573777 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.418 local terms energy: -151.500934 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -43.212 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -538.770379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.770379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844724 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.194 local terms energy: -153.034744 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -526.618171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.618171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.814181 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.482 local terms energy: -144.431534 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.326 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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -518.954895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.954895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999611 (E_RNA) where: Base-Base interactions energy: -375.037 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.208 local terms energy: -143.754296 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.932 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -500.994773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.994773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054650 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.003 local terms energy: -152.168826 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -502.537390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.704875 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.063 local terms energy: -136.326114 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -470.082925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.082925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.511892 (E_RNA) where: Base-Base interactions energy: -333.853 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.063 local terms energy: -136.595832 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -37.886 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -435.776751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.776751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.855273 (E_RNA) where: Base-Base interactions energy: -303.636 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.124 local terms energy: -134.095547 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -411.910846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.910846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847338 (E_RNA) where: Base-Base interactions energy: -289.339 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.412 local terms energy: -123.096738 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -559.373407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462479 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -169.506 Base-Backbone interact. energy: -2.118 local terms energy: -152.993014 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -45.375 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -553.493348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.493348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534725 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -164.635 Base-Backbone interact. energy: -1.146 local terms energy: -155.653176 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -543.032727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.270825 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.426 local terms energy: -160.074728 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -42.540 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -530.089454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.089454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459800 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.268 local terms energy: -158.186509 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -518.837978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.914104 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -150.745 Base-Backbone interact. energy: -2.251 local terms energy: -139.250594 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -524.073982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.073982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.112220 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.677 local terms energy: -146.452399 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -41.705 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -492.296763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.296763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.525030 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.590 local terms energy: -143.620485 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -481.201202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.201202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351599 (E_RNA) where: Base-Base interactions energy: -350.677 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.161 local terms energy: -130.513338 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -440.288400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.288400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.870021 (E_RNA) where: Base-Base interactions energy: -321.982 where: short stacking energy: -131.554 Base-Backbone interact. energy: 0.408 local terms energy: -119.296829 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -36.702 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -400.588469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.588469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.993140 (E_RNA) where: Base-Base interactions energy: -284.108 where: short stacking energy: -115.624 Base-Backbone interact. energy: 2.125 local terms energy: -120.010017 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -28.317 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -558.081524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.081524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.219659 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.601 local terms energy: -155.888624 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -546.676128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.676128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906789 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.255 local terms energy: -158.827187 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -549.897666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980511 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -163.378 Base-Backbone interact. energy: -1.220 local terms energy: -146.426905 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -539.788189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074424 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.419 local terms energy: -153.583387 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -513.433288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.433288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.739091 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -151.007 Base-Backbone interact. energy: -1.473 local terms energy: -137.816670 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -36.573 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -514.624806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.036879 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.724 local terms energy: -149.360915 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -498.859929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.859929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.664987 (E_RNA) where: Base-Base interactions energy: -350.114 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.261 local terms energy: -150.290203 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 1.805 (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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -491.299869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.299869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.724852 (E_RNA) where: Base-Base interactions energy: -344.973 where: short stacking energy: -142.043 Base-Backbone interact. energy: -1.987 local terms energy: -144.764280 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.360 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -454.377648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578610 (E_RNA) where: Base-Base interactions energy: -330.228 where: short stacking energy: -137.405 Base-Backbone interact. energy: 0.200 local terms energy: -124.550706 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -33.208 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -423.123675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.123675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.188747 (E_RNA) where: Base-Base interactions energy: -307.931 where: short stacking energy: -132.949 Base-Backbone interact. energy: 0.524 local terms energy: -118.781901 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.038 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -556.753516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.753516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917510 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -155.813 Base-Backbone interact. energy: -2.122 local terms energy: -158.667686 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -45.185 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -541.855948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164758 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -163.588 Base-Backbone interact. energy: -1.314 local terms energy: -154.929196 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -545.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.645353 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -159.505 Base-Backbone interact. energy: 0.018 local terms energy: -159.821910 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -544.259978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434376 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.165 local terms energy: -154.309367 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -501.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930259 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.970 local terms energy: -143.297717 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -516.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460729 (E_RNA) where: Base-Base interactions energy: -370.066 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.006 local terms energy: -147.388614 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -472.391579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.391579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.605196 (E_RNA) where: Base-Base interactions energy: -344.707 where: short stacking energy: -140.975 Base-Backbone interact. energy: -1.167 local terms energy: -127.731256 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -427.085662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.463861 (E_RNA) where: Base-Base interactions energy: -293.674 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.228 local terms energy: -134.561368 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -31.106 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -434.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.169941 (E_RNA) where: Base-Base interactions energy: -321.228 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.090 local terms energy: -113.851434 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -483.647661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471845 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.107 local terms energy: -129.895522 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -560.224205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288559 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.165 local terms energy: -159.566150 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -558.206761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267554 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -167.497 Base-Backbone interact. energy: -1.325 local terms energy: -157.652421 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -546.024236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.241560 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.847 local terms energy: -141.724613 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -530.989318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.989318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354436 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.470 local terms energy: -147.346908 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -45.043 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: 382 Temperature: 1.100000 Total energy: -519.479270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.479270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.648896 (E_RNA) where: Base-Base interactions energy: -363.110 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.036 local terms energy: -155.502690 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -502.102810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.102810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.352815 (E_RNA) where: Base-Base interactions energy: -359.468 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.513 local terms energy: -142.372530 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -471.939950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.127312 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.329 local terms energy: -148.426579 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -459.891846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.891846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.464400 (E_RNA) where: Base-Base interactions energy: -326.340 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.255 local terms energy: -133.869108 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -457.076357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.076357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.552335 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.035 local terms energy: -131.570127 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -445.748898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.748898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.532942 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -127.449 Base-Backbone interact. energy: 1.394 local terms energy: -125.577634 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -31.373 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -557.142056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214682 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.502 local terms energy: -165.062092 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -46.263 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: 383 Temperature: 0.950000 Total energy: -541.803416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900372 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.348 local terms energy: -154.090780 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -537.810771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.810771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123363 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -159.727 Base-Backbone interact. energy: -1.444 local terms energy: -150.128892 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -43.117 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -531.362793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570112 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.395 local terms energy: -157.980298 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -504.988400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126447 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -148.286 Base-Backbone interact. energy: 0.535 local terms energy: -141.116613 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -485.845608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.845608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.245881 (E_RNA) where: Base-Base interactions energy: -344.190 where: short stacking energy: -143.136 Base-Backbone interact. energy: -0.305 local terms energy: -141.751282 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -37.955 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -451.541483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.541483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.064431 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.882 local terms energy: -129.922196 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -452.950088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.950088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.484190 (E_RNA) where: Base-Base interactions energy: -329.067 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.462 local terms energy: -123.955691 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -430.416802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.416802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.740198 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.623 local terms energy: -112.167758 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -26.769 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -460.782351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.782351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.611299 (E_RNA) where: Base-Base interactions energy: -334.987 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.412 local terms energy: -126.212715 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -31.697 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -565.146500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223160 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.541 local terms energy: -167.321420 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -42.988 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -549.796700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.796700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084706 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.185 local terms energy: -152.670539 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -545.358005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371965 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -155.105 Base-Backbone interact. energy: -1.481 local terms energy: -155.904511 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -533.608937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.833103 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -164.505 Base-Backbone interact. energy: 0.536 local terms energy: -158.113669 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -44.109 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -516.881526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.124053 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.520 local terms energy: -150.926714 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -44.079 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -481.994255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.994255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270870 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.242 local terms energy: -141.998347 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -478.688250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.688250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.039642 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.050 local terms energy: -142.736854 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -31.103 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -492.879550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216588 (E_RNA) where: Base-Base interactions energy: -342.250 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.033 local terms energy: -150.932791 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -476.311823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.311823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.552973 (E_RNA) where: Base-Base interactions energy: -339.606 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.624 local terms energy: -136.323031 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -433.902483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.902483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.475325 (E_RNA) where: Base-Base interactions energy: -309.225 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.200 local terms energy: -125.050614 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -561.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445729 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.356 local terms energy: -168.631309 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -559.598888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.598888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743938 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -163.828 Base-Backbone interact. energy: -2.716 local terms energy: -150.178742 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -44.321 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -536.732750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.732750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.118832 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.930 local terms energy: -152.172947 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -523.653468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.653468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786882 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.010 local terms energy: -150.936028 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -43.015 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: 385 Temperature: 1.100000 Total energy: -516.394294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.394294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545804 (E_RNA) where: Base-Base interactions energy: -365.716 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.655 local terms energy: -150.174331 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.190 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -504.877197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982659 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -153.512 Base-Backbone interact. energy: 3.705 local terms energy: -141.087064 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -44.491 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -460.590736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.590736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.335784 (E_RNA) where: Base-Base interactions energy: -326.935 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.247 local terms energy: -136.153368 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -481.251419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.251419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.771592 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.725 local terms energy: -118.743219 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -431.236178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.003858 (E_RNA) where: Base-Base interactions energy: -314.777 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.426 local terms energy: -116.800512 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -413.354382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.354382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.573278 (E_RNA) where: Base-Base interactions energy: -285.795 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.098 local terms energy: -128.680312 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -561.014052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090122 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -163.290 Base-Backbone interact. energy: -1.104 local terms energy: -154.131022 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -547.893228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.893228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.053886 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.931 local terms energy: -160.186701 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -534.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732335 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -174.295 Base-Backbone interact. energy: 2.404 local terms energy: -149.420079 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -44.600 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -543.693072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.693072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779010 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.193 local terms energy: -139.372338 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -43.088 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -531.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881238 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.532 local terms energy: -156.789971 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -499.149058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.172838 (E_RNA) where: Base-Base interactions energy: -361.966 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.507 local terms energy: -136.699620 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -469.655172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.655172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.988951 (E_RNA) where: Base-Base interactions energy: -340.942 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.136 local terms energy: -128.910669 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -475.772929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702446 (E_RNA) where: Base-Base interactions energy: -333.638 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.408 local terms energy: -142.656406 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -430.763133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.763133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.182299 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.592 local terms energy: -134.885871 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -31.653 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -410.911150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.911150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.482056 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.462 local terms energy: -111.370778 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -563.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.513151 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -162.130 Base-Backbone interact. energy: -1.424 local terms energy: -161.059069 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -536.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377682 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -163.247 Base-Backbone interact. energy: -1.420 local terms energy: -153.005509 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.509 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -545.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410324 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.651 local terms energy: -157.857782 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -514.638162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.702306 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.135 local terms energy: -138.359253 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -40.566 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: 387 Temperature: 1.100000 Total energy: -531.793333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831828 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -153.662 Base-Backbone interact. energy: -1.048 local terms energy: -155.230703 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -499.471298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.471298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.739624 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.124 local terms energy: -153.136753 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -500.594419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.711583 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.524 local terms energy: -135.553365 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -473.961337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.961337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.108039 (E_RNA) where: Base-Base interactions energy: -329.896 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.133 local terms energy: -144.079061 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -474.767757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.767757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.881468 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.063 local terms energy: -132.370521 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.377 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -413.770878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.770878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.111583 (E_RNA) where: Base-Base interactions energy: -289.521 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.633 local terms energy: -124.957335 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -555.285228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.343571 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -157.773 Base-Backbone interact. energy: -1.268 local terms energy: -160.915290 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -43.478 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -533.084538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093924 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.426 local terms energy: -154.530303 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -550.669162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.887880 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.334 local terms energy: -156.689093 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -531.764093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828670 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.121 local terms energy: -154.142222 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.698 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -515.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818962 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.156 local terms energy: -145.083105 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.879 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -517.090697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.334073 (E_RNA) where: Base-Base interactions energy: -365.948 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.608 local terms energy: -150.778277 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -479.970564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.970564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.087233 (E_RNA) where: Base-Base interactions energy: -353.016 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.542 local terms energy: -128.529671 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -493.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295284 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.161 local terms energy: -144.439060 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -44.439 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -431.769230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.769230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.875739 (E_RNA) where: Base-Base interactions energy: -316.440 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.162 local terms energy: -116.273718 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -30.348 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -464.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.031177 (E_RNA) where: Base-Base interactions energy: -335.982 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.749 local terms energy: -128.299536 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -42.144 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -562.154811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280520 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.776 local terms energy: -164.834844 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -44.978 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -548.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935264 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -164.341 Base-Backbone interact. energy: -1.289 local terms energy: -157.336899 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -533.425532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.446491 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.866 local terms energy: -142.638572 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -43.603 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -524.576550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.576550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150616 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.677 local terms energy: -139.667965 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.116 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -527.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806942 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.717 local terms energy: -156.134139 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -520.186490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.186490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596618 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -158.120 Base-Backbone interact. energy: 0.670 local terms energy: -151.812353 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -499.731680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.922601 (E_RNA) where: Base-Base interactions energy: -363.649 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.274 local terms energy: -137.999692 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -39.108 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -486.963523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253421 (E_RNA) where: Base-Base interactions energy: -350.461 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.047 local terms energy: -136.745483 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -39.931 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: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -424.630636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.073041 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -128.595 Base-Backbone interact. energy: -0.482 local terms energy: -114.551147 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -439.716607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.995907 (E_RNA) where: Base-Base interactions energy: -325.796 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.488 local terms energy: -113.712347 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -30.168 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -557.132025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157308 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -159.906 Base-Backbone interact. energy: -1.837 local terms energy: -163.427970 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -42.599 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -547.616871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799711 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -155.972 Base-Backbone interact. energy: -1.010 local terms energy: -156.319031 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -549.754034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006108 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -161.719 Base-Backbone interact. energy: -1.437 local terms energy: -151.581962 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -527.947102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045920 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.694 local terms energy: -149.010110 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -518.092962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.193418 (E_RNA) where: Base-Base interactions energy: -373.235 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.439 local terms energy: -144.519415 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -505.100018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.100018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.389359 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.686 local terms energy: -144.046561 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -38.353 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: 390 Temperature: 1.200000 Total energy: -500.997650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.997650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193444 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.576 local terms energy: -144.018844 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.421 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -477.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381714 (E_RNA) where: Base-Base interactions energy: -343.856 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.839 local terms energy: -132.686948 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -41.107 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -427.297164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.297164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.216740 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.272 local terms energy: -130.457978 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -34.124 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: 390 Temperature: 1.350000 Total energy: -420.048508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.048508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626790 (E_RNA) where: Base-Base interactions energy: -303.682 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.763 local terms energy: -116.182072 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -28.854 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -558.781232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849086 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -161.839 Base-Backbone interact. energy: -1.939 local terms energy: -157.981349 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -41.130 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -544.136965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197144 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.289 local terms energy: -154.800979 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -540.163030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373741 (E_RNA) where: Base-Base interactions energy: -380.328 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.485 local terms energy: -159.560197 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -45.605 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: 391 Temperature: 1.050000 Total energy: -533.344285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.344285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423044 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.128 local terms energy: -150.559789 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -507.694775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037300 (E_RNA) where: Base-Base interactions energy: -368.916 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.908 local terms energy: -138.212793 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -501.356564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670777 (E_RNA) where: Base-Base interactions energy: -362.424 where: short stacking energy: -146.743 Base-Backbone interact. energy: -1.167 local terms energy: -138.079690 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -498.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279030 (E_RNA) where: Base-Base interactions energy: -349.823 where: short stacking energy: -132.821 Base-Backbone interact. energy: -1.069 local terms energy: -147.387638 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.863 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -466.048710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.329718 (E_RNA) where: Base-Base interactions energy: -332.421 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.332 local terms energy: -133.577530 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -426.853100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.853100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.205934 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.339 local terms energy: -116.362602 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -451.016169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.016169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.353872 (E_RNA) where: Base-Base interactions energy: -321.735 where: short stacking energy: -139.191 Base-Backbone interact. energy: 0.870 local terms energy: -130.488950 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -39.427 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -558.404565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438050 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.548 local terms energy: -146.054009 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -539.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.761396 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.076 local terms energy: -159.587536 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -530.868297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.417153 (E_RNA) where: Base-Base interactions energy: -371.710 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.403 local terms energy: -159.304744 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -538.341473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439563 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.488 local terms energy: -141.350544 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -513.314673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.647181 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.086 local terms energy: -152.012863 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.273 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -506.144020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.144020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402655 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.667 local terms energy: -139.181022 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -503.699081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.699081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922961 (E_RNA) where: Base-Base interactions energy: -368.921 where: short stacking energy: -145.615 Base-Backbone interact. energy: 2.523 local terms energy: -137.524833 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -453.916742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.916742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065761 (E_RNA) where: Base-Base interactions energy: -326.691 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.534 local terms energy: -126.840585 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -461.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.593451 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.118 local terms energy: -124.912112 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -47.482 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -462.835972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.835972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.863595 (E_RNA) where: Base-Base interactions energy: -337.117 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.296 local terms energy: -127.450300 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -551.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503310 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -163.462 Base-Backbone interact. energy: -1.142 local terms energy: -145.428437 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -540.016749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101785 (E_RNA) where: Base-Base interactions energy: -387.971 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.795 local terms energy: -151.335499 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -39.661 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -535.844332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182461 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.489 local terms energy: -153.913012 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -44.731 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -518.765887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.765887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.842154 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.249 local terms energy: -147.367058 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -507.840305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.840305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981386 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.018 local terms energy: -149.206257 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -509.914776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.444585 (E_RNA) where: Base-Base interactions energy: -359.262 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.952 local terms energy: -150.230811 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -501.711904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.711904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.836664 (E_RNA) where: Base-Base interactions energy: -361.736 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.307 local terms energy: -139.793253 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -492.966113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.366743 (E_RNA) where: Base-Base interactions energy: -352.237 where: short stacking energy: -146.213 Base-Backbone interact. energy: -1.012 local terms energy: -140.117740 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -40.316 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -468.003652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.003652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.603481 (E_RNA) where: Base-Base interactions energy: -344.062 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.857 local terms energy: -123.684507 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -468.442074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.442074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725528 (E_RNA) where: Base-Base interactions energy: -335.894 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.083 local terms energy: -132.748534 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -34.662 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -545.960283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.960283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171617 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.363 local terms energy: -161.389225 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -41.582 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -542.436208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620646 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -157.550 Base-Backbone interact. energy: -1.047 local terms energy: -151.796472 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -534.980291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034525 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.216 local terms energy: -152.670834 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -523.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092311 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.261 local terms energy: -152.739771 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -516.552943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.552943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765131 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.449 local terms energy: -149.091491 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -41.601 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -501.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790540 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.692 local terms energy: -135.132598 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -492.879128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360700 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -146.946 Base-Backbone interact. energy: 0.070 local terms energy: -147.649299 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -45.921 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -491.293482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.293482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.751880 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.580 local terms energy: -136.478987 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -471.545633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.545633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.785330 (E_RNA) where: Base-Base interactions energy: -339.208 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.065 local terms energy: -132.512249 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -407.042326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.042326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.832392 (E_RNA) where: Base-Base interactions energy: -310.477 where: short stacking energy: -130.404 Base-Backbone interact. energy: 0.151 local terms energy: -97.506362 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -545.415859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650337 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.042 local terms energy: -156.076697 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -564.163332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447236 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.663 local terms energy: -157.470348 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -532.341964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.640986 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -149.871 Base-Backbone interact. energy: -1.273 local terms energy: -154.710704 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -528.937860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283578 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.312 local terms energy: -153.041753 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -518.566025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.566025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.623340 (E_RNA) where: Base-Base interactions energy: -370.382 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.930 local terms energy: -147.311488 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -41.173 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -501.670961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.670961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.896303 (E_RNA) where: Base-Base interactions energy: -365.138 where: short stacking energy: -153.461 Base-Backbone interact. energy: 0.881 local terms energy: -137.638885 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -502.834403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.834403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893860 (E_RNA) where: Base-Base interactions energy: -363.147 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.745 local terms energy: -141.002018 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -484.566932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.566932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743401 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.221 local terms energy: -127.699713 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -480.654704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.799403 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.125 local terms energy: -136.260700 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -423.397396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.397396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.548812 (E_RNA) where: Base-Base interactions energy: -296.043 where: short stacking energy: -118.979 Base-Backbone interact. energy: -1.168 local terms energy: -126.337231 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -31.032 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -547.355397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.498117 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.401 local terms energy: -154.096517 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -536.340909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431093 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.467 local terms energy: -151.023916 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -527.525355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.525355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.541574 (E_RNA) where: Base-Base interactions energy: -375.967 where: short stacking energy: -151.505 Base-Backbone interact. energy: -1.230 local terms energy: -150.344383 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -529.271712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.318239 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.060 local terms energy: -145.650687 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -42.617 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -542.217992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.217992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261470 (E_RNA) where: Base-Base interactions energy: -386.449 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.255 local terms energy: -155.557053 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -505.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188185 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.364 local terms energy: -132.601349 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -35.825 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: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -507.471062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.471062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.889871 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.182 local terms energy: -142.673643 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -40.929 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -485.197850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.197850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.496706 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.609 local terms energy: -136.369925 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.501 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -476.900024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.769943 (E_RNA) where: Base-Base interactions energy: -348.054 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.142 local terms energy: -129.573993 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -416.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.675416 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -125.013 Base-Backbone interact. energy: 0.154 local terms energy: -120.032218 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -555.797422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991863 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.526 local terms energy: -165.206585 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.291 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -549.370996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677546 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -154.086 Base-Backbone interact. energy: -1.093 local terms energy: -163.281960 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -532.228053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530957 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -154.335 Base-Backbone interact. energy: 0.491 local terms energy: -142.111289 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -534.276379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.276379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.447340 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -157.904 Base-Backbone interact. energy: -1.049 local terms energy: -157.684892 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -534.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859532 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -157.247 Base-Backbone interact. energy: -1.209 local terms energy: -146.933511 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -525.599911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969829 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.130 local terms energy: -160.191946 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -506.396430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.396430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.587272 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.447 local terms energy: -135.709001 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -489.511607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.511607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912433 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.047 local terms energy: -129.594864 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -39.048 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -490.893233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952778 (E_RNA) where: Base-Base interactions energy: -349.920 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.757 local terms energy: -140.275702 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -41.492 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -426.377860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.777675 (E_RNA) where: Base-Base interactions energy: -293.564 where: short stacking energy: -112.432 Base-Backbone interact. energy: -1.323 local terms energy: -131.891300 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -28.511 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -546.722702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780206 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -160.310 Base-Backbone interact. energy: -1.764 local terms energy: -153.481581 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -44.328 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -543.200069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.200069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.235406 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -160.662 Base-Backbone interact. energy: -1.658 local terms energy: -143.962908 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -39.887 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -538.440983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.440983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523804 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -159.331 Base-Backbone interact. energy: -1.003 local terms energy: -146.619709 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -44.435 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -542.060810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174669 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -152.601 Base-Backbone interact. energy: 0.307 local terms energy: -148.379648 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -520.064186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168507 (E_RNA) where: Base-Base interactions energy: -375.464 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.691 local terms energy: -144.013369 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -522.157929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404898 (E_RNA) where: Base-Base interactions energy: -377.450 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.615 local terms energy: -144.339452 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -502.967788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.967788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286116 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.484 local terms energy: -129.481716 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -482.236945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.236945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.450428 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.132 local terms energy: -131.984933 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -42.698 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -425.891856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.891856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.325679 (E_RNA) where: Base-Base interactions energy: -295.520 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.107 local terms energy: -131.698998 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -434.051661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.051661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320837 (E_RNA) where: Base-Base interactions energy: -303.309 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.054 local terms energy: -131.957126 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -568.973707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990555 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.448 local terms energy: -168.753863 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -551.606554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742395 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.819 local terms energy: -153.728753 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -536.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690884 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.159 local terms energy: -152.468580 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -529.808779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.934209 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.047 local terms energy: -154.532466 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -518.984067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.984067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012868 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.129 local terms energy: -137.528747 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -38.781 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -515.672524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.929606 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.603 local terms energy: -139.855342 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -35.530 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -491.746624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.746624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013839 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.260 local terms energy: -135.785258 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -474.751275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914902 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -145.624 Base-Backbone interact. energy: -1.042 local terms energy: -139.309551 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -44.476 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -419.115115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.115115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.763641 (E_RNA) where: Base-Base interactions energy: -299.494 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.394 local terms energy: -121.875029 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -445.847549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.847549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.976631 (E_RNA) where: Base-Base interactions energy: -311.103 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.173 local terms energy: -134.700956 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -34.760 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -557.079458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525534 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.393 local terms energy: -163.237384 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -39.308 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -536.483196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.483196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772624 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -159.129 Base-Backbone interact. energy: 0.149 local terms energy: -153.856866 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -539.635743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.635743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.935386 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.312 local terms energy: -163.794012 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -538.714529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354929 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.064 local terms energy: -150.088665 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -512.551926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.551926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974011 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -150.938 Base-Backbone interact. energy: 0.664 local terms energy: -138.959005 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -502.287373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421717 (E_RNA) where: Base-Base interactions energy: -370.511 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.286 local terms energy: -131.625301 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -495.180771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.180771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406758 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -152.200 Base-Backbone interact. energy: 0.867 local terms energy: -142.902344 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -484.929014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.929014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075619 (E_RNA) where: Base-Base interactions energy: -347.230 where: short stacking energy: -143.425 Base-Backbone interact. energy: -1.033 local terms energy: -136.812562 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -454.184674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.184674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.225181 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -142.576 Base-Backbone interact. energy: -0.261 local terms energy: -118.490114 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -429.486641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.486641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.578299 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -131.541 Base-Backbone interact. energy: -0.763 local terms energy: -123.338271 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -559.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078334 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.582 local terms energy: -159.177240 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -554.070772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.070772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200026 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -179.544 Base-Backbone interact. energy: -0.030 local terms energy: -160.589498 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -538.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.271313 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -164.888 Base-Backbone interact. energy: 0.853 local terms energy: -156.748130 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -539.894372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968484 (E_RNA) where: Base-Base interactions energy: -391.140 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.397 local terms energy: -148.432297 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -528.727519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057617 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.330 local terms energy: -157.329896 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -483.486971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.486971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.676523 (E_RNA) where: Base-Base interactions energy: -337.624 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.048 local terms energy: -146.004340 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -500.482754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.733536 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.445 local terms energy: -144.599759 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -472.998635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.998635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.147786 (E_RNA) where: Base-Base interactions energy: -343.590 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.655 local terms energy: -128.903264 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -464.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.207574 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.024 local terms energy: -124.769697 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -483.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645582 (E_RNA) where: Base-Base interactions energy: -352.383 where: short stacking energy: -141.971 Base-Backbone interact. energy: -1.060 local terms energy: -130.202509 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.571 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -549.744525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.744525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.966949 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -158.141 Base-Backbone interact. energy: -2.373 local terms energy: -158.815373 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -543.716609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.716609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954374 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.725 local terms energy: -154.404104 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -535.546132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615757 (E_RNA) where: Base-Base interactions energy: -384.702 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.948 local terms energy: -149.966255 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.354 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -533.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.377377 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.705 local terms energy: -144.142100 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -41.888 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -519.253926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522176 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.587 local terms energy: -140.580717 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.652 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -501.852348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058199 (E_RNA) where: Base-Base interactions energy: -358.906 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.686 local terms energy: -142.466902 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -489.052602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.052602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250835 (E_RNA) where: Base-Base interactions energy: -352.529 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.680 local terms energy: -136.041310 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -466.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.638933 (E_RNA) where: Base-Base interactions energy: -335.567 where: short stacking energy: -138.047 Base-Backbone interact. energy: 0.423 local terms energy: -131.495494 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -454.204765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.204765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.559074 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.492 local terms energy: -120.531649 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -459.544780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.544780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.334682 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -135.596 Base-Backbone interact. energy: -1.724 local terms energy: -134.818115 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -552.751011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.751011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804807 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.412 local terms energy: -160.688774 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -545.373119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530461 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -154.678 Base-Backbone interact. energy: -1.023 local terms energy: -145.960548 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -35.801 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -532.810114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.967052 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -170.704 Base-Backbone interact. energy: 2.176 local terms energy: -149.533301 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -544.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616033 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.503 local terms energy: -156.479166 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -41.690 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -526.579430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.579430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.722754 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.290 local terms energy: -138.014659 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.533 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -510.717139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.717139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896936 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.225 local terms energy: -133.033956 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.294 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -464.465070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.763099 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -142.596 Base-Backbone interact. energy: 1.821 local terms energy: -134.448327 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -492.740305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.740305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.869477 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -141.230 Base-Backbone interact. energy: 0.310 local terms energy: -141.213687 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -37.645 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -474.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.594278 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.495 local terms energy: -127.366442 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -464.109354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833654 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -146.650 Base-Backbone interact. energy: 0.895 local terms energy: -128.949621 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -37.505 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -549.069584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184676 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.564 local terms energy: -153.074901 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -38.580 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -547.078678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.312310 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -163.263 Base-Backbone interact. energy: -1.128 local terms energy: -151.580875 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -45.303 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -533.935221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251290 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.418 local terms energy: -153.781395 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -525.887510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.026797 (E_RNA) where: Base-Base interactions energy: -369.675 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.108 local terms energy: -156.244501 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -43.665 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -528.185344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.185344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493313 (E_RNA) where: Base-Base interactions energy: -380.103 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.331 local terms energy: -148.059077 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -485.627105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.627105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.721552 (E_RNA) where: Base-Base interactions energy: -350.295 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.149 local terms energy: -135.277815 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -501.681019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.681019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008399 (E_RNA) where: Base-Base interactions energy: -365.078 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.623 local terms energy: -136.307236 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -476.635886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052979 (E_RNA) where: Base-Base interactions energy: -354.965 where: short stacking energy: -146.883 Base-Backbone interact. energy: 0.183 local terms energy: -122.271040 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -34.236 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -462.415760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.542801 (E_RNA) where: Base-Base interactions energy: -339.871 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.571 local terms energy: -124.100140 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -33.809 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -441.223047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.223047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.081773 (E_RNA) where: Base-Base interactions energy: -306.767 where: short stacking energy: -131.835 Base-Backbone interact. energy: 0.473 local terms energy: -135.788304 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -548.323835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557297 (E_RNA) where: Base-Base interactions energy: -396.722 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.657 local terms energy: -151.178530 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -35.823 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -548.445988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580271 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.705 local terms energy: -162.834993 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -41.829 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -547.572869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.572869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604261 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.938 local terms energy: -149.306865 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -42.354 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -530.078640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.242457 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.261 local terms energy: -155.713675 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -519.614468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716606 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.590 local terms energy: -145.158998 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -43.654 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -492.415612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637852 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.941 local terms energy: -133.222461 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -468.522893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.522893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.890947 (E_RNA) where: Base-Base interactions energy: -327.745 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.677 local terms energy: -140.468864 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -33.373 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -465.575954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.575954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.937238 (E_RNA) where: Base-Base interactions energy: -341.290 where: short stacking energy: -134.233 Base-Backbone interact. energy: -0.990 local terms energy: -123.656957 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -471.961076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.308050 (E_RNA) where: Base-Base interactions energy: -336.772 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.329 local terms energy: -136.864961 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -458.547481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.547481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542533 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.084 local terms energy: -139.515192 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -37.593 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -552.372559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535527 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -165.263 Base-Backbone interact. energy: -1.038 local terms energy: -154.230473 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -542.283188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413047 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -159.800 Base-Backbone interact. energy: 0.687 local terms energy: -152.807415 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -40.141 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -534.317540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323365 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.690 local terms energy: -143.764377 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -529.479459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.479459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.675151 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.330 local terms energy: -153.503804 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.654 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: 406 Temperature: 1.100000 Total energy: -495.817527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.817527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026581 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.086 local terms energy: -138.983599 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -515.103480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.103480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.303237 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.402 local terms energy: -144.252913 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -466.187581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.187581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.198089 (E_RNA) where: Base-Base interactions energy: -346.307 where: short stacking energy: -133.024 Base-Backbone interact. energy: 2.036 local terms energy: -124.926642 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 3.011 (S_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: 406 Temperature: 1.250000 Total energy: -485.313932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.313932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022200 (E_RNA) where: Base-Base interactions energy: -347.715 where: short stacking energy: -147.503 Base-Backbone interact. energy: -1.652 local terms energy: -136.655714 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -447.226733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.226733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.362049 (E_RNA) where: Base-Base interactions energy: -314.157 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.331 local terms energy: -133.874466 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -29.624 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -443.492870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.492870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.053286 (E_RNA) where: Base-Base interactions energy: -315.177 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.033 local terms energy: -128.843599 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -38.421 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -555.811825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.811825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094972 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.889 local terms energy: -155.943297 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -540.473359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.473359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.937866 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.572 local terms energy: -154.756660 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -537.205306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.205306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282675 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -158.243 Base-Backbone interact. energy: 0.124 local terms energy: -156.788107 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -522.072763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.124914 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.127 local terms energy: -143.006930 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -525.551782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724104 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.130 local terms energy: -140.518510 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -493.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128630 (E_RNA) where: Base-Base interactions energy: -370.310 where: short stacking energy: -142.718 Base-Backbone interact. energy: 2.679 local terms energy: -129.497546 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -33.311 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -479.090989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.090989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.755185 (E_RNA) where: Base-Base interactions energy: -336.499 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.734 local terms energy: -142.522728 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -40.082 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: 407 Temperature: 1.250000 Total energy: -472.680854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.680854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.127487 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -136.340 Base-Backbone interact. energy: 2.349 local terms energy: -148.837436 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -443.923112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.923112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.737181 (E_RNA) where: Base-Base interactions energy: -315.217 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.676 local terms energy: -128.843498 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -463.955306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.955306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.963962 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.511 local terms energy: -131.204984 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -547.405718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500117 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.036 local terms energy: -158.310352 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -542.347971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640577 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -162.505 Base-Backbone interact. energy: -1.126 local terms energy: -145.625642 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -537.861830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.861830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.041139 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.182 local terms energy: -152.935295 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -529.835282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976046 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -162.119 Base-Backbone interact. energy: 0.041 local terms energy: -142.454288 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -522.170309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.170309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.345025 (E_RNA) where: Base-Base interactions energy: -375.568 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.802 local terms energy: -145.975366 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.687 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -502.172949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.172949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.878614 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.080 local terms energy: -131.982323 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -485.777544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.777544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001202 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.128 local terms energy: -137.461850 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -41.791 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: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -459.283651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.283651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.430811 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.407 local terms energy: -117.565827 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -467.132637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.869136 (E_RNA) where: Base-Base interactions energy: -324.552 where: short stacking energy: -128.360 Base-Backbone interact. energy: -0.530 local terms energy: -142.786995 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.141 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -470.786022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.097064 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.047 local terms energy: -134.694343 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -35.624 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -544.841496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.852135 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.536 local terms energy: -149.123327 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -551.311767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972142 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.791 local terms energy: -162.952732 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -544.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781720 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.506 local terms energy: -147.255727 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -516.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.147951 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.239 local terms energy: -144.256977 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -505.823524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089049 (E_RNA) where: Base-Base interactions energy: -364.430 where: short stacking energy: -154.553 Base-Backbone interact. energy: -1.171 local terms energy: -140.488407 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -480.734422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.734422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.267752 (E_RNA) where: Base-Base interactions energy: -337.871 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.263 local terms energy: -146.134270 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -479.526318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.526318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.849864 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.224 local terms energy: -138.377450 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -41.370 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: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -456.706831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.706831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.293766 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.675 local terms energy: -136.923868 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -467.955585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.955585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.305286 (E_RNA) where: Base-Base interactions energy: -340.737 where: short stacking energy: -142.492 Base-Backbone interact. energy: 0.615 local terms energy: -128.183489 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -40.832 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -469.864912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.864912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969970 (E_RNA) where: Base-Base interactions energy: -340.807 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.791 local terms energy: -128.372163 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -38.848 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: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -548.511219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.511219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.589377 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -157.539 Base-Backbone interact. energy: -1.369 local terms energy: -149.285127 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -42.177 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -543.849142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919314 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -158.775 Base-Backbone interact. energy: -1.052 local terms energy: -152.724078 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -42.236 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: 410 Temperature: 1.000000 Total energy: -552.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.108667 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.354 local terms energy: -154.723959 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -522.126448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.126448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287632 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -162.076 Base-Backbone interact. energy: 0.512 local terms energy: -140.535196 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -508.882535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.882535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296613 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.664 local terms energy: -142.833712 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -481.095423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001900 (E_RNA) where: Base-Base interactions energy: -353.262 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.309 local terms energy: -129.430814 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -31.399 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -463.539158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.539158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885107 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.176 local terms energy: -130.129452 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -40.068 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -480.968312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.968312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.217102 (E_RNA) where: Base-Base interactions energy: -345.785 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.192 local terms energy: -135.239887 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -34.937 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -468.226025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.226025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285651 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.196 local terms energy: -135.740202 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.902 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -431.311409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.311409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.795135 (E_RNA) where: Base-Base interactions energy: -309.461 where: short stacking energy: -126.803 Base-Backbone interact. energy: 0.703 local terms energy: -123.037491 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -551.246672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395371 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.554 local terms energy: -153.731183 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -550.294333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439366 (E_RNA) where: Base-Base interactions energy: -391.124 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.197 local terms energy: -159.117989 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -536.704458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.151773 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -160.592 Base-Backbone interact. energy: -1.962 local terms energy: -154.408559 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -515.858812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966340 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.335 local terms energy: -147.593099 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -39.169 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -516.232881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534330 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -166.291 Base-Backbone interact. energy: 1.100 local terms energy: -146.665647 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -515.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618266 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.818 local terms energy: -150.684813 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -40.626 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -504.541029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.131412 (E_RNA) where: Base-Base interactions energy: -348.099 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.395 local terms energy: -156.638252 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -487.309181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373226 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.222 local terms energy: -131.462322 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -476.387552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.054344 (E_RNA) where: Base-Base interactions energy: -343.445 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.124 local terms energy: -133.485850 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -36.188 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -468.547743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.547743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.051834 (E_RNA) where: Base-Base interactions energy: -326.566 where: short stacking energy: -140.524 Base-Backbone interact. energy: -1.224 local terms energy: -141.261379 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -549.743588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.857800 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.832 local terms energy: -155.589794 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -41.346 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -544.243411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.243411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551900 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.369 local terms energy: -157.525179 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -44.121 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -530.305263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.305263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967830 (E_RNA) where: Base-Base interactions energy: -375.441 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.537 local terms energy: -154.989590 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -506.775025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.815977 (E_RNA) where: Base-Base interactions energy: -360.835 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.514 local terms energy: -145.467134 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -492.389352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445488 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.253 local terms energy: -130.541029 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -499.734608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.734608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031870 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.514 local terms energy: -141.690846 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -505.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445755 (E_RNA) where: Base-Base interactions energy: -377.803 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.739 local terms energy: -126.904686 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -488.719243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.974175 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.593 local terms energy: -143.238052 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -42.197 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -455.339219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058508 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -139.849 Base-Backbone interact. energy: 1.069 local terms energy: -125.576942 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -31.741 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -461.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.004917 (E_RNA) where: Base-Base interactions energy: -327.734 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.022 local terms energy: -134.248784 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -39.478 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -561.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534451 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.149 local terms energy: -154.682959 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.432 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -552.119450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.119450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240211 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.037 local terms energy: -155.776177 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -544.998102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.998102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155985 (E_RNA) where: Base-Base interactions energy: -388.639 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.422 local terms energy: -156.094477 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -42.901 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: 413 Temperature: 1.050000 Total energy: -517.270815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484401 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.164 local terms energy: -146.144000 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -496.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.134557 (E_RNA) where: Base-Base interactions energy: -355.549 where: short stacking energy: -144.161 Base-Backbone interact. energy: -0.235 local terms energy: -140.350820 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -511.725794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899307 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.162 local terms energy: -145.509440 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -499.071641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615404 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -157.975 Base-Backbone interact. energy: -1.465 local terms energy: -138.271708 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -488.094824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.415975 (E_RNA) where: Base-Base interactions energy: -340.817 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.313 local terms energy: -147.285582 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -40.173 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -471.866478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.866478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.668630 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.931 local terms energy: -137.509132 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -474.728451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815549 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.370 local terms energy: -154.580006 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -39.418 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -559.770302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044377 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.361 local terms energy: -161.633429 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -45.686 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -550.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735294 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -160.940 Base-Backbone interact. energy: -1.114 local terms energy: -150.573508 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -537.456946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.541736 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.457 local terms energy: -152.324930 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -525.005913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.005913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333293 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -154.751 Base-Backbone interact. energy: 0.818 local terms energy: -152.744549 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -40.366 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -521.227577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.227577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666780 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.838 local terms energy: -144.353220 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -501.368925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.368925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656511 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -143.870 Base-Backbone interact. energy: 1.328 local terms energy: -137.644077 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -499.532648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.532648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731316 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.620 local terms energy: -138.949839 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -40.643 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -494.237021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.237021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695935 (E_RNA) where: Base-Base interactions energy: -344.313 where: short stacking energy: -147.639 Base-Backbone interact. energy: -1.681 local terms energy: -149.701237 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -483.678115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.678115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.695974 (E_RNA) where: Base-Base interactions energy: -329.021 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.385 local terms energy: -155.290253 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -445.372813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.372813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.797973 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.829 local terms energy: -121.113567 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -40.022 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -544.743825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962915 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.086 local terms energy: -154.315365 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -43.106 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -550.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897545 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.055 local terms energy: -162.521944 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -539.143683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344460 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -157.215 Base-Backbone interact. energy: -1.005 local terms energy: -151.410801 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -547.408182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.408182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557181 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.059 local terms energy: -157.010517 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.682 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -515.848069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.916867 (E_RNA) where: Base-Base interactions energy: -366.018 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.428 local terms energy: -149.471193 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -525.478967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.725278 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -157.147 Base-Backbone interact. energy: -1.019 local terms energy: -140.818897 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -498.101626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.101626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904863 (E_RNA) where: Base-Base interactions energy: -348.468 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.341 local terms energy: -151.095223 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -472.993843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.410173 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.130 local terms energy: -134.472499 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -41.889 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -482.316787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.316787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.487210 (E_RNA) where: Base-Base interactions energy: -342.491 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.351 local terms energy: -139.644645 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -446.380211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.380211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.548855 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.134 local terms energy: -126.619417 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -35.789 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -565.149918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216388 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.038 local terms energy: -162.532908 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -542.221003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474590 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.199 local terms energy: -151.189840 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -533.292048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.475897 (E_RNA) where: Base-Base interactions energy: -377.941 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.230 local terms energy: -155.305313 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -518.052582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.052582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252225 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -164.093 Base-Backbone interact. energy: 1.989 local terms energy: -153.744321 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -518.570935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.570935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.926803 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -152.989 Base-Backbone interact. energy: -1.369 local terms energy: -139.796486 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -502.025228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.171704 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.401 local terms energy: -133.621985 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -508.392321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.392321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.566896 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.606 local terms energy: -145.077560 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -43.721 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -468.134687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.584912 (E_RNA) where: Base-Base interactions energy: -327.476 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.138 local terms energy: -140.970615 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -464.796660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.347441 (E_RNA) where: Base-Base interactions energy: -338.211 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.138 local terms energy: -126.998467 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -439.702286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.702286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.255822 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.142 local terms energy: -137.108526 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -555.863536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.106245 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.425 local terms energy: -163.948421 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -547.732002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021636 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.928 local terms energy: -156.297795 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -532.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.627923 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.094 local terms energy: -153.996360 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -521.003657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183673 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.002 local terms energy: -153.348396 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -514.536840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.825097 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -148.301 Base-Backbone interact. energy: -1.179 local terms energy: -148.832154 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -500.291567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.291567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.872382 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.062 local terms energy: -148.044955 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -41.876 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -498.736419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.825782 (E_RNA) where: Base-Base interactions energy: -351.791 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.716 local terms energy: -148.319379 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -484.867569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.867569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.091765 (E_RNA) where: Base-Base interactions energy: -349.323 where: short stacking energy: -159.090 Base-Backbone interact. energy: 2.129 local terms energy: -137.897317 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -461.892226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.892226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.172388 (E_RNA) where: Base-Base interactions energy: -336.365 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.712 local terms energy: -125.095444 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -449.386393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.386393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.683793 (E_RNA) where: Base-Base interactions energy: -320.331 where: short stacking energy: -126.198 Base-Backbone interact. energy: -0.660 local terms energy: -128.692785 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -548.100572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.100572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.338015 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.760 local terms energy: -154.903103 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -550.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.770105 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.739 local terms energy: -158.459107 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -44.330 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -546.844849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081567 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.250 local terms energy: -154.612599 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -525.505708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.505708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.586913 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.947 local terms energy: -155.116505 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -533.916871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.916871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.034209 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.202 local terms energy: -153.003324 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -42.897 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -520.208370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408964 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -161.071 Base-Backbone interact. energy: -1.746 local terms energy: -147.184146 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -486.372693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.372693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682455 (E_RNA) where: Base-Base interactions energy: -344.213 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.118 local terms energy: -142.351675 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -42.130 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -462.936079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.107712 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.006 local terms energy: -123.156045 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -452.818005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.818005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493453 (E_RNA) where: Base-Base interactions energy: -323.099 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.247 local terms energy: -130.146783 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -441.320772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.320772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.619053 (E_RNA) where: Base-Base interactions energy: -313.908 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.583 local terms energy: -127.127636 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -38.482 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -540.042946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.155253 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.924 local terms energy: -156.798467 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -549.157670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176466 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.066 local terms energy: -157.938769 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -541.132850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.132850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338590 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.103 local terms energy: -158.898241 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -43.411 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -531.182166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.182166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.237298 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.274 local terms energy: -144.234117 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.252 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -507.856153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.856153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941652 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.099 local terms energy: -146.445439 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -41.571 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -497.853334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.946985 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.649 local terms energy: -134.895364 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -510.440332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.440332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739994 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.026 local terms energy: -152.669550 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -458.591117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.748138 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.705 local terms energy: -124.959459 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -439.130669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.130669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.279917 (E_RNA) where: Base-Base interactions energy: -304.002 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.171 local terms energy: -138.107156 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -420.927428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.927428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.866697 (E_RNA) where: Base-Base interactions energy: -298.132 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.173 local terms energy: -127.561781 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 4.939 (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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -558.024063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.231298 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.095 local terms energy: -162.783601 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -543.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768601 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.111 local terms energy: -148.737812 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -543.971407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151808 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.213 local terms energy: -165.418390 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -533.569217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.021658 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.446 local terms energy: -145.317930 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -507.716951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086559 (E_RNA) where: Base-Base interactions energy: -360.081 where: short stacking energy: -160.876 Base-Backbone interact. energy: 0.720 local terms energy: -148.726041 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -517.514774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710514 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.576 local terms energy: -153.944763 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -505.869004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269800 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.086 local terms energy: -141.410871 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -472.636486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.636486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051386 (E_RNA) where: Base-Base interactions energy: -330.249 where: short stacking energy: -141.193 Base-Backbone interact. energy: -0.143 local terms energy: -142.659241 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -425.916034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.916034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.709095 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.473 local terms energy: -113.387972 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -466.385758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.755084 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.082 local terms energy: -140.361852 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -571.236159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367060 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.236 local terms energy: -157.878159 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -541.556222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.556222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.752571 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.042 local terms energy: -158.408925 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -538.192780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266107 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.225 local terms energy: -154.075848 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -42.708 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -525.543922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.543922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.007527 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -157.925 Base-Backbone interact. energy: -1.004 local terms energy: -156.965622 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -522.380177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.380177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661563 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.026 local terms energy: -146.967035 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -510.679221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.916007 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.145 local terms energy: -159.235658 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -489.816006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.816006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.299875 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.094 local terms energy: -133.684179 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -463.638178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.638178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.976739 (E_RNA) where: Base-Base interactions energy: -325.609 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.057 local terms energy: -138.310975 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -435.330634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.330634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.384286 (E_RNA) where: Base-Base interactions energy: -317.892 where: short stacking energy: -132.108 Base-Backbone interact. energy: -1.599 local terms energy: -115.892879 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -35.967 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -455.151009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.151009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.494309 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -140.865 Base-Backbone interact. energy: 0.980 local terms energy: -128.759455 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -557.397768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519264 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.226 local terms energy: -154.683936 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -536.646549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849858 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.864 local terms energy: -157.061359 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -41.475 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: 422 Temperature: 1.000000 Total energy: -536.574266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.574266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.805075 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.742 local terms energy: -148.545846 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -530.486719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.486719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.569562 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.814 local terms energy: -153.971907 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -533.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410650 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.386 local terms energy: -149.460844 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -43.865 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: 422 Temperature: 1.150000 Total energy: -505.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.455976 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.059 local terms energy: -137.003923 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -492.068073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.068073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184094 (E_RNA) where: Base-Base interactions energy: -348.297 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.305 local terms energy: -143.582351 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -491.858190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.858190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.003680 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.650 local terms energy: -144.270203 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -41.554 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -429.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.252685 (E_RNA) where: Base-Base interactions energy: -314.347 where: short stacking energy: -117.814 Base-Backbone interact. energy: 0.390 local terms energy: -116.296083 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -431.757533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.757533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.113887 (E_RNA) where: Base-Base interactions energy: -304.349 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.942 local terms energy: -127.822162 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -32.111 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -558.460363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.676829 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.522 local terms energy: -168.020128 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -546.963922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474540 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -172.852 Base-Backbone interact. energy: -1.188 local terms energy: -166.727784 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -538.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630042 (E_RNA) where: Base-Base interactions energy: -383.335 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.115 local terms energy: -155.179220 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -39.756 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -529.530500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.530500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.697273 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.546 local terms energy: -153.585716 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -39.403 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -531.329375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396862 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.310 local terms energy: -147.336736 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -499.546986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.546986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.635076 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.117 local terms energy: -147.980743 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -42.377 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -477.082228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.082228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.182921 (E_RNA) where: Base-Base interactions energy: -356.551 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.259 local terms energy: -120.372577 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -496.617745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884948 (E_RNA) where: Base-Base interactions energy: -353.707 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.010 local terms energy: -143.168107 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -40.513 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -452.333129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.333129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782868 (E_RNA) where: Base-Base interactions energy: -328.636 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.688 local terms energy: -123.459060 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -32.986 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -419.766893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.766893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.433762 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.313 local terms energy: -121.263941 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -566.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576077 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -175.127 Base-Backbone interact. energy: -0.575 local terms energy: -159.159101 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -552.023286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086108 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -171.803 Base-Backbone interact. energy: -1.244 local terms energy: -164.206277 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -533.621517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798218 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -165.524 Base-Backbone interact. energy: -1.653 local terms energy: -162.746220 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -535.163597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.401659 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -150.376 Base-Backbone interact. energy: 0.045 local terms energy: -161.601055 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.584 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -534.214743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.752639 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.749 local terms energy: -157.375612 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -40.895 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: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -511.589145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.589145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006205 (E_RNA) where: Base-Base interactions energy: -370.781 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.126 local terms energy: -141.098801 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -505.004655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.004655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816228 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.709 local terms energy: -130.892936 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -486.104275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.104275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153638 (E_RNA) where: Base-Base interactions energy: -355.513 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.145 local terms energy: -130.495551 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.808 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -442.505198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.505198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.135679 (E_RNA) where: Base-Base interactions energy: -315.559 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.758 local terms energy: -127.818628 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -440.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.354586 (E_RNA) where: Base-Base interactions energy: -331.160 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.622 local terms energy: -109.572425 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -10.083 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -39.002 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -559.340585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366914 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.023 local terms energy: -163.756244 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -554.394950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.461363 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -167.517 Base-Backbone interact. energy: -1.025 local terms energy: -152.805036 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -45.252 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -527.296676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.333056 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.091 local terms energy: -158.936849 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -539.071510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146603 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -152.549 Base-Backbone interact. energy: -1.512 local terms energy: -152.065545 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -526.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024543 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.380 local terms energy: -143.770534 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.389 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -510.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.028139 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.738 local terms energy: -146.675019 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -41.366 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -494.831475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.831475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.008772 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -149.623 Base-Backbone interact. energy: 0.273 local terms energy: -139.894467 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -40.954 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -476.875299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.875299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.903714 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.051 local terms energy: -128.793987 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -431.863656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.863656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.310173 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.239 local terms energy: -123.576378 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.840 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -486.344064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.491903 (E_RNA) where: Base-Base interactions energy: -355.588 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.016 local terms energy: -130.888319 where: bonds (distance) C4'-P energy: -8.391 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -43.690 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: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -555.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396397 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.379 local terms energy: -156.124178 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -44.738 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: 426 Temperature: 0.950000 Total energy: -545.225823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629019 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.206 local terms energy: -151.848905 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -525.158292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.158292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368167 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.183 local terms energy: -156.194237 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -46.743 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: 426 Temperature: 1.050000 Total energy: -535.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314803 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.974 local terms energy: -156.544310 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -534.212056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.212056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.366072 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.328 local terms energy: -156.383138 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -506.257746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.257746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594242 (E_RNA) where: Base-Base interactions energy: -354.259 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.194 local terms energy: -152.141037 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -499.280341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.280341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.923758 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -157.174 Base-Backbone interact. energy: 1.259 local terms energy: -150.302857 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -43.339 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: 426 Temperature: 1.250000 Total energy: -481.526514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903979 (E_RNA) where: Base-Base interactions energy: -345.248 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.771 local terms energy: -135.884928 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -40.327 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -478.773361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519707 (E_RNA) where: Base-Base interactions energy: -340.703 where: short stacking energy: -145.221 Base-Backbone interact. energy: 0.490 local terms energy: -139.306851 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -42.351 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -428.506741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.506741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.637246 (E_RNA) where: Base-Base interactions energy: -320.212 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.637 local terms energy: -108.788273 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -35.169 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -556.118419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242578 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.168 local terms energy: -162.889190 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -548.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.484649 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.567 local terms energy: -148.395038 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -542.828423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954905 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.183 local terms energy: -151.996961 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.523 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -527.597317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.597317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878443 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -150.520 Base-Backbone interact. energy: 0.864 local terms energy: -155.643284 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -528.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251608 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.771 local terms energy: -150.606536 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -510.549356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.549356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832959 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -155.060 Base-Backbone interact. energy: -1.143 local terms energy: -140.382065 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -45.862 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -503.705108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947648 (E_RNA) where: Base-Base interactions energy: -359.632 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.312 local terms energy: -144.003210 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -451.329259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.329259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.263677 (E_RNA) where: Base-Base interactions energy: -322.262 where: short stacking energy: -126.063 Base-Backbone interact. energy: 0.107 local terms energy: -132.108465 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -467.675038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.130619 (E_RNA) where: Base-Base interactions energy: -331.344 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.066 local terms energy: -136.720155 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -39.280 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -438.825473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.825473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.939254 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.487 local terms energy: -128.459673 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -35.505 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -554.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.873246 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.868 local terms energy: -159.599298 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -540.430991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544047 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.265 local terms energy: -159.508568 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -538.446764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656058 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.252 local terms energy: -149.976515 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.803 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -538.369476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661897 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.705 local terms energy: -157.210499 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -41.500 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -516.398541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.398541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835674 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.007 local terms energy: -141.694493 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -46.823 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -504.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484739 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.352 local terms energy: -152.143629 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -481.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598824 (E_RNA) where: Base-Base interactions energy: -338.507 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.899 local terms energy: -143.193022 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -497.290691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.290691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.365066 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.300 local terms energy: -133.478597 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.973 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -448.374659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.374659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.821628 (E_RNA) where: Base-Base interactions energy: -314.029 where: short stacking energy: -132.009 Base-Backbone interact. energy: -0.693 local terms energy: -134.099005 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -34.312 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -455.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.430716 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.139 local terms energy: -128.668301 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -39.426 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -552.920063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421152 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.973 local terms energy: -155.658169 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -42.404 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -554.886790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053338 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.913 local terms energy: -159.344825 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -39.402 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -539.256181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.256181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547624 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.222 local terms energy: -159.762748 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -517.660048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789635 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.119 local terms energy: -152.442309 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -34.358 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: 429 Temperature: 1.100000 Total energy: -495.292988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489990 (E_RNA) where: Base-Base interactions energy: -356.908 where: short stacking energy: -142.959 Base-Backbone interact. energy: -1.000 local terms energy: -139.582062 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -503.096589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.096589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.267433 (E_RNA) where: Base-Base interactions energy: -355.875 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.045 local terms energy: -147.348198 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -513.599402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233731 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.550 local terms energy: -144.230486 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -499.809418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.809418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.219743 (E_RNA) where: Base-Base interactions energy: -359.239 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.048 local terms energy: -140.933480 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -456.181779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.181779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.739664 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.533 local terms energy: -137.131052 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.421 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -472.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456921 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.242 local terms energy: -144.293552 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -44.473 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -560.517320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610065 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.305 local terms energy: -154.721684 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -556.310445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370659 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.199 local terms energy: -157.846640 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -43.613 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -541.629367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956402 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.672 local terms energy: -156.120539 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -522.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.784824 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -161.485 Base-Backbone interact. energy: 1.667 local terms energy: -141.226050 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -41.136 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -518.630496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819686 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.315 local terms energy: -142.463712 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -510.494316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813530 (E_RNA) where: Base-Base interactions energy: -362.374 where: short stacking energy: -166.902 Base-Backbone interact. energy: -1.019 local terms energy: -147.420152 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -508.224838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.224838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404843 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.102 local terms energy: -144.295220 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -482.154986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868891 (E_RNA) where: Base-Base interactions energy: -352.295 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.085 local terms energy: -130.658537 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -40.903 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -484.568058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.086964 (E_RNA) where: Base-Base interactions energy: -343.638 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.085 local terms energy: -141.364116 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -470.809135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.809135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981755 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.442 local terms energy: -149.967670 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -41.123 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -558.772783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968804 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.553 local terms energy: -156.675629 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -557.149346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392215 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.766 local terms energy: -161.597029 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -541.508191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661305 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.665 local terms energy: -151.329805 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -43.829 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -528.063816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.063816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298337 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -157.710 Base-Backbone interact. energy: -1.470 local terms energy: -147.048421 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -518.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482053 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.005 local terms energy: -142.102004 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -39.453 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -504.719849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.832289 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.044 local terms energy: -143.994746 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -504.989596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201422 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.596 local terms energy: -145.403156 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -485.481128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.481128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.687102 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.602 local terms energy: -134.670012 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -490.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.112695 (E_RNA) where: Base-Base interactions energy: -351.456 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.148 local terms energy: -139.508795 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -447.195419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.195419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.557842 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.638 local terms energy: -128.424354 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -29.750 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: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -566.659012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932446 (E_RNA) where: Base-Base interactions energy: -408.171 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.723 local terms energy: -158.038870 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -41.413 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -544.319284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355017 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -165.676 Base-Backbone interact. energy: -1.094 local terms energy: -156.374792 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -45.631 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -526.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.264057 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -161.690 Base-Backbone interact. energy: -1.414 local terms energy: -152.053995 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -533.528737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.746355 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -158.809 Base-Backbone interact. energy: -1.368 local terms energy: -143.863038 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -41.945 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -523.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513038 (E_RNA) where: Base-Base interactions energy: -372.736 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.231 local terms energy: -150.546383 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -484.019898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.019898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194115 (E_RNA) where: Base-Base interactions energy: -337.992 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.163 local terms energy: -146.039047 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -516.520713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.520713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576060 (E_RNA) where: Base-Base interactions energy: -367.383 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.457 local terms energy: -148.736101 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -48.104 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -487.283148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.479951 (E_RNA) where: Base-Base interactions energy: -356.308 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.645 local terms energy: -130.526643 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -42.617 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -484.751866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.751866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033037 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -137.950 Base-Backbone interact. energy: -1.337 local terms energy: -129.607511 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -476.338205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.338205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.173270 (E_RNA) where: Base-Base interactions energy: -338.971 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.079 local terms energy: -140.122560 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 2.835 (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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -564.129934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218984 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.491 local terms energy: -157.147026 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -42.463 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -553.621701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666931 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -169.782 Base-Backbone interact. energy: 0.319 local terms energy: -158.147651 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.235 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -534.947534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.296432 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.962 local terms energy: -155.336049 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -527.482329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.482329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.577203 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.735 local terms energy: -148.770824 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -512.489966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.820498 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.658 local terms energy: -144.184295 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -45.242 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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -513.428309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.428309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.785949 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.121 local terms energy: -147.091131 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -477.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.461978 (E_RNA) where: Base-Base interactions energy: -344.881 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.198 local terms energy: -132.382943 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -484.594563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.594563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075930 (E_RNA) where: Base-Base interactions energy: -342.961 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.685 local terms energy: -141.430207 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -475.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.755765 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.313 local terms energy: -120.022450 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.378 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -483.106149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379349 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.339 local terms energy: -137.949527 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -41.756 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -556.010936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383333 (E_RNA) where: Base-Base interactions energy: -395.109 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.360 local terms energy: -160.913823 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -41.586 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: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -545.173926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.538701 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.823 local terms energy: -151.111607 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -538.582330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727014 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.067 local terms energy: -156.893067 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -41.254 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -524.928908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388375 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.107 local terms energy: -157.711666 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -519.113665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.113665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563267 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.363 local terms energy: -156.111084 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.053 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -513.488647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.673919 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.679 local terms energy: -157.806668 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -45.465 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -499.094505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.094505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428750 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.521 local terms energy: -135.150897 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -481.827026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211085 (E_RNA) where: Base-Base interactions energy: -340.014 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.348 local terms energy: -141.849149 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -485.632516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.001007 (E_RNA) where: Base-Base interactions energy: -351.252 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.646 local terms energy: -134.103469 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -447.729098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.729098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.859285 (E_RNA) where: Base-Base interactions energy: -334.776 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.098 local terms energy: -112.984613 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -7.951 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -557.308312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433380 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.074 local terms energy: -155.742854 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -39.919 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -551.241008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264394 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.132 local terms energy: -158.109386 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -540.757566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.082214 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.214 local terms energy: -158.651239 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -521.099096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.099096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384225 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.052 local terms energy: -147.444194 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -39.649 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -512.202071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.202071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.559319 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.440 local terms energy: -136.748898 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -519.219379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.426462 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.241 local terms energy: -140.513528 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -507.496573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.496573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707439 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.230 local terms energy: -138.625603 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -456.574847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.574847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.964135 (E_RNA) where: Base-Base interactions energy: -339.331 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.083 local terms energy: -117.549724 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -468.805788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.805788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563019 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.407 local terms energy: -138.544237 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.646 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -438.543507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.543507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418588 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.043 local terms energy: -121.271376 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -558.622929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737849 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.728 local terms energy: -155.530414 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -43.405 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -548.093968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.093968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118555 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.529 local terms energy: -154.731268 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -44.190 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: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -543.515515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.515515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739599 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.302 local terms energy: -151.859341 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -518.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.424136 (E_RNA) where: Base-Base interactions energy: -376.582 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.621 local terms energy: -141.221853 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -40.260 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -528.707137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.898555 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.218 local terms energy: -137.922456 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -516.005360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.303842 (E_RNA) where: Base-Base interactions energy: -380.322 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.075 local terms energy: -137.906989 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -496.207504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.207504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935112 (E_RNA) where: Base-Base interactions energy: -361.624 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.055 local terms energy: -135.256353 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -494.345474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.345474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552991 (E_RNA) where: Base-Base interactions energy: -350.362 where: short stacking energy: -142.501 Base-Backbone interact. energy: 1.296 local terms energy: -145.486707 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -464.784110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.784110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.155722 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -137.932 Base-Backbone interact. energy: -1.159 local terms energy: -145.044680 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -33.960 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -441.891677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.891677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.342019 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -136.446 Base-Backbone interact. energy: 0.171 local terms energy: -121.035451 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -32.790 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -561.259106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357696 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.359 local terms energy: -158.668448 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -545.514550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.554930 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -164.296 Base-Backbone interact. energy: 0.214 local terms energy: -145.577069 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -547.460683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466224 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -164.616 Base-Backbone interact. energy: -1.071 local terms energy: -145.221932 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -538.402639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.402639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510897 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.101 local terms energy: -158.247901 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -41.539 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -518.643049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.643049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.053933 (E_RNA) where: Base-Base interactions energy: -362.720 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.806 local terms energy: -155.528356 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -499.918527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.918527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.127479 (E_RNA) where: Base-Base interactions energy: -352.102 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.540 local terms energy: -147.484823 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -486.169213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.169213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.248828 (E_RNA) where: Base-Base interactions energy: -349.655 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.082 local terms energy: -136.511203 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -41.588 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: 437 Temperature: 1.250000 Total energy: -482.063583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.304434 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.146 local terms energy: -135.875982 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -468.801409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.801409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.955331 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.918 local terms energy: -133.972491 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -444.543900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.543900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.471569 (E_RNA) where: Base-Base interactions energy: -315.642 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.365 local terms energy: -129.465024 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -32.971 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -560.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176179 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.093 local terms energy: -159.498091 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -550.079398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243100 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.921 local terms energy: -161.113726 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -535.537454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865033 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.841 local terms energy: -153.193569 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -533.543504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.543504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667701 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.345 local terms energy: -150.107435 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -508.036047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.036047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.242243 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.606 local terms energy: -133.847457 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -507.648730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059316 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.388 local terms energy: -147.980073 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.038 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -494.068021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.068021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244565 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.950 local terms energy: -145.943325 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -42.145 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: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -501.159260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388056 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -148.743 Base-Backbone interact. energy: -1.096 local terms energy: -133.518013 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -38.938 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -446.184350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.184350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.561343 (E_RNA) where: Base-Base interactions energy: -310.504 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.384 local terms energy: -135.673170 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -464.681499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855099 (E_RNA) where: Base-Base interactions energy: -330.306 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.470 local terms energy: -135.078473 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -549.469124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623243 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.230 local terms energy: -152.884924 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -553.023228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.023228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106969 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -157.776 Base-Backbone interact. energy: -1.160 local terms energy: -159.615429 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -536.186855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395775 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.149 local terms energy: -147.229894 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -39.367 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: 439 Temperature: 1.050000 Total energy: -514.014816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.014816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754773 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -151.142 Base-Backbone interact. energy: -1.706 local terms energy: -143.014135 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -38.173 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -518.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414383 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -157.040 Base-Backbone interact. energy: -1.249 local terms energy: -142.606466 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.999 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: 439 Temperature: 1.150000 Total energy: -519.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448345 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.343 local terms energy: -152.031064 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -516.844249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.844249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419983 (E_RNA) where: Base-Base interactions energy: -369.581 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.393 local terms energy: -147.445434 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -42.464 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -499.837196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.837196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.967212 (E_RNA) where: Base-Base interactions energy: -354.389 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.500 local terms energy: -145.078789 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -39.623 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -445.786061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.786061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.620515 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.169 local terms energy: -130.101451 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -35.223 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -424.183088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.310542 (E_RNA) where: Base-Base interactions energy: -301.276 where: short stacking energy: -124.361 Base-Backbone interact. energy: -1.180 local terms energy: -123.855271 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -32.614 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -553.367710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410006 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.740 local terms energy: -155.163332 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -549.500192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.539053 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.159 local terms energy: -158.013983 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -520.813819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.107083 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -158.479 Base-Backbone interact. energy: -1.166 local terms energy: -133.367144 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -530.631535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741633 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.275 local terms energy: -156.446396 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -516.327554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.327554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.583562 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.144 local terms energy: -133.170900 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -522.457251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.457251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772928 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.555 local terms energy: -152.075274 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -42.828 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -510.326640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.326640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570059 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.167 local terms energy: -141.949894 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -491.467956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.467956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677695 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.604 local terms energy: -130.565386 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -422.307087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.307087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.973846 (E_RNA) where: Base-Base interactions energy: -290.345 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.253 local terms energy: -136.375873 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 4.667 (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: 440 Temperature: 1.350000 Total energy: -429.886558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.886558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.374150 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.128 local terms energy: -126.036788 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -552.393089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573489 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.765 local terms energy: -153.693213 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -549.178707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277333 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.652 local terms energy: -156.048904 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -516.960091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.960091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239789 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.352 local terms energy: -141.305755 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -35.603 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -526.603286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.603286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.919501 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.114 local terms energy: -150.923631 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -526.422371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.422371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840905 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.661 local terms energy: -149.246901 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -43.927 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -510.931473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038204 (E_RNA) where: Base-Base interactions energy: -359.700 where: short stacking energy: -140.941 Base-Backbone interact. energy: 0.025 local terms energy: -151.363205 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -511.332988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.332988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581717 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.016 local terms energy: -137.954251 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.331 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -496.860109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.860109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359092 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.915 local terms energy: -127.410726 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -444.678443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.678443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.025719 (E_RNA) where: Base-Base interactions energy: -310.243 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.487 local terms energy: -134.295693 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -36.787 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -433.782468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.782468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.359477 (E_RNA) where: Base-Base interactions energy: -312.560 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.769 local terms energy: -121.031005 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.449 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -546.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658581 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.428 local terms energy: -150.083657 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -543.432610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686819 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.186 local terms energy: -155.885183 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -522.033207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126333 (E_RNA) where: Base-Base interactions energy: -376.435 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.911 local terms energy: -144.780077 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -35.304 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -534.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146101 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.594 local terms energy: -140.320413 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -531.604006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115621 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.485 local terms energy: -145.470361 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -41.959 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -507.332006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.452120 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -144.299 Base-Backbone interact. energy: -1.431 local terms energy: -142.278151 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -43.412 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -509.093343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.093343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.439089 (E_RNA) where: Base-Base interactions energy: -355.909 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.155 local terms energy: -153.374781 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -43.623 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -492.485994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929079 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.075 local terms energy: -150.133637 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -460.624481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.624481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.051881 (E_RNA) where: Base-Base interactions energy: -329.265 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.045 local terms energy: -131.741957 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -439.187469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.187469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.640530 (E_RNA) where: Base-Base interactions energy: -327.736 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.221 local terms energy: -113.683992 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -559.369387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381345 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.113 local terms energy: -167.392800 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -547.699627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729373 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.105 local terms energy: -150.583266 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -522.983567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.983567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570298 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.393 local terms energy: -151.385621 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -530.849354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.849354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326443 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.065 local terms energy: -145.016937 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -39.362 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -514.891515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414695 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -168.815 Base-Backbone interact. energy: 0.073 local terms energy: -146.517240 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -519.988030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.988030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.194048 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.402 local terms energy: -139.161459 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -511.420339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.564865 (E_RNA) where: Base-Base interactions energy: -371.776 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.912 local terms energy: -138.876613 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -480.533262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.533262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.623502 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.003 local terms energy: -121.667992 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -42.334 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -483.822078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.861240 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.208 local terms energy: -127.122530 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -439.244299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.244299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.841076 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.290 local terms energy: -129.295563 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -554.973752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.100465 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.927 local terms energy: -148.478880 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -44.745 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -551.733805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.733805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069154 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.017 local terms energy: -159.695512 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -537.492921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749348 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.382 local terms energy: -145.189201 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -44.518 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -506.876695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.876695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239834 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -150.752 Base-Backbone interact. energy: -1.896 local terms energy: -140.920292 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -523.723111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.723111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.797743 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.619 local terms energy: -145.196458 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -512.810977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.810977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.254805 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.123 local terms energy: -143.719652 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -490.158367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225196 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.032 local terms energy: -130.445277 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.196 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -502.892704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052674 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.092 local terms energy: -140.591520 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -40.817 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -437.859428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.859428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.689663 (E_RNA) where: Base-Base interactions energy: -310.502 where: short stacking energy: -136.100 Base-Backbone interact. energy: -1.125 local terms energy: -127.062699 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.261 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -439.120446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.120446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.688814 (E_RNA) where: Base-Base interactions energy: -312.133 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.014 local terms energy: -130.541881 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -548.276422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544170 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.407 local terms energy: -156.992789 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.205 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -537.485366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830170 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -161.326 Base-Backbone interact. energy: -1.730 local terms energy: -157.567599 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -533.022728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.176237 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.068 local terms energy: -155.122213 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -538.448961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.448961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575889 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -154.652 Base-Backbone interact. energy: -1.098 local terms energy: -159.806993 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -504.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.303490 (E_RNA) where: Base-Base interactions energy: -363.989 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.845 local terms energy: -141.469764 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.205 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -503.506957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.506957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837826 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -161.493 Base-Backbone interact. energy: 0.017 local terms energy: -140.674375 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -504.662825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905610 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.422 local terms energy: -156.152348 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -462.313478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.313478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.749263 (E_RNA) where: Base-Base interactions energy: -323.166 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.101 local terms energy: -139.482618 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -41.610 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -484.332319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.667357 (E_RNA) where: Base-Base interactions energy: -345.210 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.449 local terms energy: -139.007970 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -424.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.873490 (E_RNA) where: Base-Base interactions energy: -304.494 where: short stacking energy: -127.832 Base-Backbone interact. energy: 1.192 local terms energy: -121.571506 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -556.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183439 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.384 local terms energy: -157.231545 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.875 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -552.176609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448385 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.268 local terms energy: -155.925560 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -535.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462343 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.410 local terms energy: -149.940849 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -38.049 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -530.128944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222171 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.267 local terms energy: -143.326399 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -41.218 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: 446 Temperature: 1.100000 Total energy: -540.756050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838865 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.340 local terms energy: -149.684842 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -40.802 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -496.588870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.588870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838741 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.847 local terms energy: -134.702784 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -493.470153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764674 (E_RNA) where: Base-Base interactions energy: -354.968 where: short stacking energy: -150.030 Base-Backbone interact. energy: 1.157 local terms energy: -141.953689 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 2.295 (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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -482.682191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.682191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.101675 (E_RNA) where: Base-Base interactions energy: -346.209 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.045 local terms energy: -136.847493 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -429.716480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.716480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.497003 (E_RNA) where: Base-Base interactions energy: -303.702 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.575 local terms energy: -126.220128 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -25.968 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -473.750645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.750645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.505310 (E_RNA) where: Base-Base interactions energy: -332.351 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.598 local terms energy: -141.556424 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -40.379 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -551.956272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980722 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.404 local terms energy: -153.342867 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -548.144030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292695 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -167.335 Base-Backbone interact. energy: 0.256 local terms energy: -154.217312 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -545.591031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.591031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716636 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.065 local terms energy: -159.325073 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -42.151 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -541.493310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667337 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.401 local terms energy: -155.822981 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -36.046 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -523.477198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969348 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -159.917 Base-Backbone interact. energy: 1.303 local terms energy: -133.548232 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -510.882878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527851 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.340 local terms energy: -155.823609 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -44.004 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -487.037984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936422 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.485 local terms energy: -132.300008 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -458.433075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.433075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.773228 (E_RNA) where: Base-Base interactions energy: -331.171 where: short stacking energy: -133.951 Base-Backbone interact. energy: 0.426 local terms energy: -128.027962 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -495.025733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.217575 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.100 local terms energy: -148.657712 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.271 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -431.951124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.951124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.272016 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.797 local terms energy: -130.205557 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -567.052865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141800 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.182 local terms energy: -162.120883 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -549.775916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.775916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931341 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.145 local terms energy: -155.368629 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -41.560 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: 448 Temperature: 1.000000 Total energy: -544.441945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.441945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.566067 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.115 local terms energy: -152.466971 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -40.994 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -542.176762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219296 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.781 local terms energy: -155.075078 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -527.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.933819 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.717 local terms energy: -153.849933 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -510.686061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.686061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016372 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.113 local terms energy: -143.586188 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -488.070234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.070234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585053 (E_RNA) where: Base-Base interactions energy: -353.494 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.571 local terms energy: -135.520613 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -467.057260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.057260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.525309 (E_RNA) where: Base-Base interactions energy: -344.319 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.338 local terms energy: -123.868342 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -470.447570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.153182 (E_RNA) where: Base-Base interactions energy: -333.170 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.631 local terms energy: -137.352176 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -466.590828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.284452 (E_RNA) where: Base-Base interactions energy: -335.800 where: short stacking energy: -146.309 Base-Backbone interact. energy: -0.388 local terms energy: -131.095666 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -41.168 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: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -556.704138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759739 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.152 local terms energy: -159.295829 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -46.498 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -550.411380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712777 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.499 local terms energy: -150.837083 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -540.010318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315814 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.917 local terms energy: -146.406396 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -39.013 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -540.696122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710941 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.946 local terms energy: -150.894170 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -45.355 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -532.398580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.398580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717801 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.171 local terms energy: -145.414311 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.501 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -504.686600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.686600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952031 (E_RNA) where: Base-Base interactions energy: -361.275 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.766 local terms energy: -142.910358 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -38.705 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: 449 Temperature: 1.200000 Total energy: -499.404847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.404847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636724 (E_RNA) where: Base-Base interactions energy: -365.874 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.515 local terms energy: -133.247775 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -460.893391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.893391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.058745 (E_RNA) where: Base-Base interactions energy: -337.812 where: short stacking energy: -126.568 Base-Backbone interact. energy: 0.501 local terms energy: -123.748170 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.793 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: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -427.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.656005 (E_RNA) where: Base-Base interactions energy: -304.477 where: short stacking energy: -133.795 Base-Backbone interact. energy: -0.436 local terms energy: -125.743143 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -464.328986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.386557 (E_RNA) where: Base-Base interactions energy: -333.621 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.731 local terms energy: -130.034273 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.884 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: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -554.903212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061402 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.297 local terms energy: -154.074705 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -539.912810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000326 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.190 local terms energy: -154.683549 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.609 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -547.193495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578398 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.321 local terms energy: -157.104200 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -538.544778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928909 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -158.270 Base-Backbone interact. energy: -1.010 local terms energy: -150.548752 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -42.734 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -532.216055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.216055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784761 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.125 local terms energy: -157.351610 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -42.743 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -513.497335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.112381 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.434 local terms energy: -142.521358 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -451.684298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.684298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070816 (E_RNA) where: Base-Base interactions energy: -324.043 where: short stacking energy: -141.045 Base-Backbone interact. energy: 1.338 local terms energy: -130.365544 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -480.788611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.989363 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.027 local terms energy: -136.924558 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -487.064185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.064185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.247600 (E_RNA) where: Base-Base interactions energy: -358.258 where: short stacking energy: -150.066 Base-Backbone interact. energy: 1.240 local terms energy: -130.229571 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -427.484987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.484987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.991898 (E_RNA) where: Base-Base interactions energy: -303.336 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.285 local terms energy: -124.371231 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -30.314 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -555.514492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715262 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.210 local terms energy: -152.129171 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -545.353302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577072 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.338 local terms energy: -153.016065 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -537.830930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.159299 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.628 local terms energy: -147.982998 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -541.499583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.499583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698877 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.925 local terms energy: -150.305352 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -40.312 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -526.575168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643162 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -150.594 Base-Backbone interact. energy: -1.133 local terms energy: -152.412868 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.274 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: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -461.126023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.592886 (E_RNA) where: Base-Base interactions energy: -325.960 where: short stacking energy: -131.747 Base-Backbone interact. energy: -0.900 local terms energy: -135.733113 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -509.055198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.055198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.492015 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -149.718 Base-Backbone interact. energy: -0.408 local terms energy: -143.346785 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -39.815 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -497.349478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711636 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.124 local terms energy: -148.642764 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -455.066251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.392167 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.024 local terms energy: -123.598603 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -416.420633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.420633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.018188 (E_RNA) where: Base-Base interactions energy: -290.236 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.903 local terms energy: -126.879131 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -562.015108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048275 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.737 local terms energy: -157.704101 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -547.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849285 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.656 local terms energy: -148.789354 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -41.968 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -543.502972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620673 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.100 local terms energy: -164.463225 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -42.601 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -523.748454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.908346 (E_RNA) where: Base-Base interactions energy: -370.191 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.408 local terms energy: -153.310210 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -519.276064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.450608 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.394 local terms energy: -148.357140 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -41.507 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -454.896386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.896386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.963475 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.434 local terms energy: -122.251373 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.949 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -512.153696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.153696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365621 (E_RNA) where: Base-Base interactions energy: -369.740 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.644 local terms energy: -141.981125 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -498.026442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.026442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285227 (E_RNA) where: Base-Base interactions energy: -345.587 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.145 local terms energy: -152.553871 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -444.423608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.570476 (E_RNA) where: Base-Base interactions energy: -315.280 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.781 local terms energy: -128.509761 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -31.420 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -462.438321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.438321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673900 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -156.037 Base-Backbone interact. energy: 0.026 local terms energy: -123.082049 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -40.605 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -553.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101420 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.745 local terms energy: -156.719030 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.749 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -546.119107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.119107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132625 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.141 local terms energy: -159.543440 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -543.322377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374586 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.122 local terms energy: -150.614811 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -528.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203158 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.440 local terms energy: -148.228638 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -513.996693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.392651 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.407 local terms energy: -152.828151 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -521.243311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.243311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.321311 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -163.264 Base-Backbone interact. energy: -1.544 local terms energy: -137.945685 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -448.203591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.241263 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.592 local terms energy: -130.083346 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -30.963 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -492.660689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847996 (E_RNA) where: Base-Base interactions energy: -347.826 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.382 local terms energy: -144.639610 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -432.767919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.767919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.865754 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -128.396 Base-Backbone interact. energy: 1.859 local terms energy: -122.001437 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -32.971 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -468.125065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.519060 (E_RNA) where: Base-Base interactions energy: -333.591 where: short stacking energy: -136.462 Base-Backbone interact. energy: -1.527 local terms energy: -133.401174 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -551.430709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534965 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.103 local terms energy: -149.228744 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -540.016433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197005 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.073 local terms energy: -156.759377 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.283 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -537.988761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.988761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.025260 (E_RNA) where: Base-Base interactions energy: -390.011 where: short stacking energy: -163.845 Base-Backbone interact. energy: -2.472 local terms energy: -145.542476 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -521.559577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744250 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.123 local terms energy: -142.145176 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -510.736415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.736415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.995625 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.463 local terms energy: -148.528216 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -483.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.744166 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.791 local terms energy: -142.494464 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -497.785569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.785569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.266980 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.229 local terms energy: -133.306444 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -447.192359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.192359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.172666 (E_RNA) where: Base-Base interactions energy: -312.599 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.313 local terms energy: -135.260904 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -430.517257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.517257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.611560 (E_RNA) where: Base-Base interactions energy: -314.314 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.032 local terms energy: -119.265537 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -409.077343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544307 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.349 local terms energy: -118.409063 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -554.920862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975100 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.063 local terms energy: -150.092240 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -549.364859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.443671 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -161.825 Base-Backbone interact. energy: -1.467 local terms energy: -145.722956 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -546.411128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456047 (E_RNA) where: Base-Base interactions energy: -392.457 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.907 local terms energy: -153.092256 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -524.432708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.432708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.650583 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.270 local terms energy: -142.357988 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.507 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: 455 Temperature: 1.100000 Total energy: -515.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971697 (E_RNA) where: Base-Base interactions energy: -365.746 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.011 local terms energy: -150.213928 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.509 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -497.268740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772826 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -162.486 Base-Backbone interact. energy: 0.757 local terms energy: -132.369355 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -482.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.936074 (E_RNA) where: Base-Base interactions energy: -337.443 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.773 local terms energy: -144.720123 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -494.494935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.494935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.805379 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.025 local terms energy: -136.784061 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -437.411688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.493377 (E_RNA) where: Base-Base interactions energy: -309.292 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.268 local terms energy: -128.932736 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -428.425946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.425946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.895009 (E_RNA) where: Base-Base interactions energy: -308.268 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.600 local terms energy: -120.026871 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -34.024 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -562.971944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085850 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.879 local terms energy: -167.654103 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -45.136 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -543.744963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.853281 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.115 local terms energy: -158.961120 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -44.806 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: 456 Temperature: 1.000000 Total energy: -543.558434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562095 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.367 local terms energy: -154.321131 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -528.290832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.290832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553305 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.445 local terms energy: -148.270963 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -509.690581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.806656 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -156.489 Base-Backbone interact. energy: 0.284 local terms energy: -153.480260 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -509.899182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.899182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.222817 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -147.598 Base-Backbone interact. energy: -2.051 local terms energy: -142.857819 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -38.697 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -508.866609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.866609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220858 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -161.563 Base-Backbone interact. energy: -1.001 local terms energy: -144.156506 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -496.498718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.498718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802544 (E_RNA) where: Base-Base interactions energy: -346.564 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.862 local terms energy: -149.376459 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -43.358 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -454.177538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012153 (E_RNA) where: Base-Base interactions energy: -331.034 where: short stacking energy: -137.294 Base-Backbone interact. energy: 4.288 local terms energy: -128.265941 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -34.457 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -414.056826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.056826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161498 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.522 local terms energy: -109.606213 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 3.105 (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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -558.769786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863394 (E_RNA) where: Base-Base interactions energy: -404.124 where: short stacking energy: -159.890 Base-Backbone interact. energy: -2.173 local terms energy: -152.566170 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -42.077 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -549.344428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.477401 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.087 local terms energy: -159.319114 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -42.536 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -536.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.975655 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.255 local terms energy: -150.845365 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -535.888837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735056 (E_RNA) where: Base-Base interactions energy: -376.273 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.042 local terms energy: -160.419694 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -523.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884204 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.005 local terms energy: -143.220059 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -510.664103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913832 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.004 local terms energy: -146.528734 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -45.889 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -497.362654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.362654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.493872 (E_RNA) where: Base-Base interactions energy: -350.646 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.649 local terms energy: -146.198569 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -42.478 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -466.984318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.984318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.161356 (E_RNA) where: Base-Base interactions energy: -336.676 where: short stacking energy: -137.538 Base-Backbone interact. energy: 3.873 local terms energy: -134.358247 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -464.445339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.445339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943649 (E_RNA) where: Base-Base interactions energy: -328.143 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.137 local terms energy: -136.663836 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -45.567 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -437.705638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.705638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.153099 (E_RNA) where: Base-Base interactions energy: -315.286 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.275 local terms energy: -122.592744 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -33.195 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -553.749812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085462 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -156.518 Base-Backbone interact. energy: -1.078 local terms energy: -156.116132 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -548.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624933 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -163.225 Base-Backbone interact. energy: -1.289 local terms energy: -153.961977 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -543.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.944589 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.819 local terms energy: -161.215631 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -42.240 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: 458 Temperature: 1.050000 Total energy: -539.695959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.695959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034977 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.013 local terms energy: -148.287009 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -516.847578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.985194 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.444 local terms energy: -150.339791 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -507.767321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.372086 (E_RNA) where: Base-Base interactions energy: -365.952 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.762 local terms energy: -141.658089 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -517.342142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.342142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.766818 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.453 local terms energy: -149.549011 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -453.658653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.658653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.880513 (E_RNA) where: Base-Base interactions energy: -326.672 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.419 local terms energy: -126.789817 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -28.152 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: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -465.302738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.302738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.285804 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.512 local terms energy: -123.115856 where: bonds (distance) C4'-P energy: -7.731 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -474.632446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.632446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.414162 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.158 local terms energy: -129.058109 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -45.256 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -548.928490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027416 (E_RNA) where: Base-Base interactions energy: -395.391 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.773 local terms energy: -152.863121 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -555.767058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767058 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.188 local terms energy: -155.838815 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -529.586451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757259 (E_RNA) where: Base-Base interactions energy: -378.547 where: short stacking energy: -153.987 Base-Backbone interact. energy: -1.086 local terms energy: -150.123771 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -536.448372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.448372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614260 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.480 local terms energy: -145.011286 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -517.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468761 (E_RNA) where: Base-Base interactions energy: -377.558 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.655 local terms energy: -139.256040 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -504.997833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.997833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052965 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -157.019 Base-Backbone interact. energy: 0.676 local terms energy: -136.732226 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -484.848531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065054 (E_RNA) where: Base-Base interactions energy: -347.634 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.055 local terms energy: -137.376647 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -481.838765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.838765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.706988 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.166 local terms energy: -136.276552 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -462.261673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.261673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.910565 (E_RNA) where: Base-Base interactions energy: -330.634 where: short stacking energy: -132.604 Base-Backbone interact. energy: -1.061 local terms energy: -131.215793 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -470.120778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.120778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645934 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -137.165 Base-Backbone interact. energy: 1.493 local terms energy: -127.853402 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.322 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -552.822951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897220 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.098 local terms energy: -151.553014 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.725 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -548.317896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513412 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.676 local terms energy: -165.631906 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -41.567 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -542.481366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738754 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -159.125 Base-Backbone interact. energy: -1.089 local terms energy: -151.025984 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -526.379961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.379961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.606678 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -155.307 Base-Backbone interact. energy: -1.399 local terms energy: -146.922575 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -516.393984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.393984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.518749 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.118 local terms energy: -154.432982 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -512.173646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.768184 (E_RNA) where: Base-Base interactions energy: -383.922 where: short stacking energy: -160.623 Base-Backbone interact. energy: 1.827 local terms energy: -130.673447 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -41.286 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -494.180059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.180059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210278 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.146 local terms energy: -132.225778 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -42.524 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -470.327396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.721373 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.018 local terms energy: -129.384556 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -482.242078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.242078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.507993 (E_RNA) where: Base-Base interactions energy: -352.988 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.428 local terms energy: -129.091643 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -420.947682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.947682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.080857 (E_RNA) where: Base-Base interactions energy: -286.018 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.075 local terms energy: -136.987769 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.454 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -556.102206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171115 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.207 local terms energy: -154.294555 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -547.130075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485712 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -161.796 Base-Backbone interact. energy: -1.587 local terms energy: -155.665727 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -535.809353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.126289 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.125 local terms energy: -150.532819 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -534.975414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.975414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158511 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.161 local terms energy: -143.619938 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -42.139 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -531.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.675632 (E_RNA) where: Base-Base interactions energy: -375.819 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.215 local terms energy: -155.642427 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -43.915 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -505.803695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.803695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.183157 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.032 local terms energy: -149.031978 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -505.086802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528765 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.007 local terms energy: -150.645253 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -43.475 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -508.781229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.781229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.919004 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.297 local terms energy: -140.560454 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -473.670042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.312693 (E_RNA) where: Base-Base interactions energy: -338.403 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.353 local terms energy: -135.556504 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -40.203 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -435.981915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.981915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.150374 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -124.104 Base-Backbone interact. energy: -1.106 local terms energy: -123.744093 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -34.750 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: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -552.846216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032831 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -163.292 Base-Backbone interact. energy: -1.021 local terms energy: -159.842944 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -44.374 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: 462 Temperature: 0.950000 Total energy: -551.875168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053456 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -160.474 Base-Backbone interact. energy: -1.027 local terms energy: -158.602388 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -540.935721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009153 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.102 local terms energy: -164.459661 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.046 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -543.898219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005792 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -162.424 Base-Backbone interact. energy: -1.554 local terms energy: -152.730084 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -42.182 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -522.257652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.257652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434916 (E_RNA) where: Base-Base interactions energy: -363.858 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.434 local terms energy: -158.142927 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -40.895 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -509.658493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.658493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.207914 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.071 local terms energy: -153.241267 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -45.468 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -492.978425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.297408 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.339 local terms energy: -128.116027 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -489.601426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.740073 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.088 local terms energy: -146.941389 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.573 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -481.414625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.414625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.506773 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.232 local terms energy: -133.090647 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -436.719426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.719426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.501729 (E_RNA) where: Base-Base interactions energy: -318.279 where: short stacking energy: -129.719 Base-Backbone interact. energy: 2.548 local terms energy: -121.770359 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -30.849 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -547.692413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.790549 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.393 local terms energy: -154.042542 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -546.020053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136385 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.027 local terms energy: -147.352401 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -43.167 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -532.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610987 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.913 local terms energy: -155.760797 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -41.559 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: 463 Temperature: 1.050000 Total energy: -538.863960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.057609 (E_RNA) where: Base-Base interactions energy: -382.401 where: short stacking energy: -159.408 Base-Backbone interact. energy: -1.137 local terms energy: -155.520284 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -509.112890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.112890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386849 (E_RNA) where: Base-Base interactions energy: -349.829 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.001 local terms energy: -159.557216 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.929 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -497.432499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.639767 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.356 local terms energy: -139.872658 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -503.793773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.793773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.948075 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.352 local terms energy: -145.369075 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -478.122699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.122699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.338516 (E_RNA) where: Base-Base interactions energy: -342.161 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.135 local terms energy: -136.043041 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -485.290840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.290840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836122 (E_RNA) where: Base-Base interactions energy: -346.055 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.583 local terms energy: -139.198065 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -456.817594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.817594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.815638 (E_RNA) where: Base-Base interactions energy: -322.881 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.238 local terms energy: -134.696044 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -561.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051181 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.875 local terms energy: -157.197972 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -549.617737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870175 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.157 local terms energy: -153.818742 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.774 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: 464 Temperature: 1.000000 Total energy: -545.780252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.780252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.896772 (E_RNA) where: Base-Base interactions energy: -388.973 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.928 local terms energy: -155.995483 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -532.620119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.620119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650797 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.582 local terms energy: -143.325488 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -41.264 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -509.513820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.513820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725899 (E_RNA) where: Base-Base interactions energy: -369.482 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.697 local terms energy: -139.546582 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -37.188 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -497.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033954 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -145.959 Base-Backbone interact. energy: 0.897 local terms energy: -150.603439 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -37.848 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -497.744109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.744109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521916 (E_RNA) where: Base-Base interactions energy: -350.986 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.297 local terms energy: -147.239240 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -479.752571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.752571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037388 (E_RNA) where: Base-Base interactions energy: -343.316 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.077 local terms energy: -136.644491 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -482.647603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.647603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.012933 (E_RNA) where: Base-Base interactions energy: -357.516 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.406 local terms energy: -125.091207 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -454.389118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.389118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.837120 (E_RNA) where: Base-Base interactions energy: -330.697 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.114 local terms energy: -124.025931 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -36.147 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -557.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576493 (E_RNA) where: Base-Base interactions energy: -402.890 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.819 local terms energy: -153.867633 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -557.498841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626620 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -164.325 Base-Backbone interact. energy: -1.210 local terms energy: -160.652942 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -523.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234767 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.235 local terms energy: -153.047951 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -519.779075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965283 (E_RNA) where: Base-Base interactions energy: -376.742 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.537 local terms energy: -142.686475 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -515.776124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.776124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856685 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.403 local terms energy: -147.343384 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.762 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -503.712097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.712097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.938758 (E_RNA) where: Base-Base interactions energy: -367.990 where: short stacking energy: -159.372 Base-Backbone interact. energy: 0.716 local terms energy: -136.664218 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -44.151 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -491.813480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.813480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.091107 (E_RNA) where: Base-Base interactions energy: -352.071 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.536 local terms energy: -139.484269 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -512.037454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.037454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168417 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.075 local terms energy: -146.596494 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -39.682 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -452.444336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.444336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.339886 (E_RNA) where: Base-Base interactions energy: -321.182 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.859 local terms energy: -132.298948 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -448.232545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.232545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.730365 (E_RNA) where: Base-Base interactions energy: -312.639 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.278 local terms energy: -135.813768 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -559.686205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866078 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -170.434 Base-Backbone interact. energy: 0.243 local terms energy: -162.667942 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -555.953835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077698 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.151 local terms energy: -162.089019 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -44.442 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -528.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550730 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.941 local terms energy: -142.132787 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -527.609668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.609668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632900 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.379 local terms energy: -155.663124 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -525.431242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.431242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.618926 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.002 local terms energy: -144.534592 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -495.192032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.471394 (E_RNA) where: Base-Base interactions energy: -355.792 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.565 local terms energy: -139.113897 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -40.610 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -487.124400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.403468 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -151.777 Base-Backbone interact. energy: 0.315 local terms energy: -137.568622 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -479.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.283171 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.158 local terms energy: -139.881470 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -480.811086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.811086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121192 (E_RNA) where: Base-Base interactions energy: -351.907 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.143 local terms energy: -129.070857 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -453.689086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.340878 (E_RNA) where: Base-Base interactions energy: -339.959 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.561 local terms energy: -113.821420 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -552.542578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.571179 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.630 local terms energy: -153.655483 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -41.432 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -548.967455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117418 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.442 local terms energy: -156.558386 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -530.769819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.769819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127622 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.187 local terms energy: -144.221871 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -514.574617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.574617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726355 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.185 local terms energy: -150.972666 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -516.686329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.123818 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.185 local terms energy: -154.946362 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.090 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -501.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013891 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -155.723 Base-Backbone interact. energy: -1.014 local terms energy: -144.214497 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -502.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.355658 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.793 local terms energy: -132.092020 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -496.812091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882161 (E_RNA) where: Base-Base interactions energy: -358.645 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.363 local terms energy: -137.873636 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -38.121 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -464.398887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.398887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792237 (E_RNA) where: Base-Base interactions energy: -331.485 where: short stacking energy: -141.470 Base-Backbone interact. energy: 5.520 local terms energy: -138.827950 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -408.125610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.125610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.213387 (E_RNA) where: Base-Base interactions energy: -290.476 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.163 local terms energy: -118.574529 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -555.484302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634281 (E_RNA) where: Base-Base interactions energy: -398.869 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.251 local terms energy: -156.515007 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -42.843 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -546.276090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430937 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.448 local terms energy: -156.981548 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -43.281 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -523.477382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.721378 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.414 local terms energy: -152.681123 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -536.518715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806789 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.445 local terms energy: -159.616323 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -513.867175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.867175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149137 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.390 local terms energy: -154.472543 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -511.103578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.174670 (E_RNA) where: Base-Base interactions energy: -376.203 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.206 local terms energy: -134.765115 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -502.472602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.801374 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.417 local terms energy: -130.001496 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -476.628424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772194 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -149.584 Base-Backbone interact. energy: 1.742 local terms energy: -121.198845 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -468.967689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.967689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.032582 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.312 local terms energy: -122.581773 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -444.251550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.251550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.952380 (E_RNA) where: Base-Base interactions energy: -316.358 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.311 local terms energy: -128.283872 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -552.814666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921863 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.040 local terms energy: -161.036479 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -554.665088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.665088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861832 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.349 local terms energy: -155.600867 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -535.155486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446119 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.131 local terms energy: -155.492945 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -538.211230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630399 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.111 local terms energy: -151.231786 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -522.495681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.495681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.883567 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.063 local terms energy: -147.235903 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -504.602486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183136 (E_RNA) where: Base-Base interactions energy: -364.275 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.424 local terms energy: -140.483733 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -40.984 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -500.090622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.090622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667438 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.198 local terms energy: -127.825768 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -468.488083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.488083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.918120 (E_RNA) where: Base-Base interactions energy: -339.145 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.470 local terms energy: -129.303077 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -458.093934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.093934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120108 (E_RNA) where: Base-Base interactions energy: -344.979 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.431 local terms energy: -114.710606 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -463.455908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.455908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.869297 (E_RNA) where: Base-Base interactions energy: -328.639 where: short stacking energy: -151.376 Base-Backbone interact. energy: -1.081 local terms energy: -135.149881 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -576.613895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829710 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -171.258 Base-Backbone interact. energy: -1.299 local terms energy: -153.482192 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -548.485287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521112 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.319 local terms energy: -156.280067 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -534.924955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029204 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.293 local terms energy: -151.755294 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -524.205362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.205362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.298000 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.390 local terms energy: -134.943395 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -521.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.513770 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.248 local terms energy: -140.249694 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -478.830161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.830161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320679 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.207 local terms energy: -138.805575 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -505.808615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.084846 (E_RNA) where: Base-Base interactions energy: -354.104 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.097 local terms energy: -151.883128 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -471.369154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.575309 (E_RNA) where: Base-Base interactions energy: -341.672 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.119 local terms energy: -129.784596 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -461.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.255154 (E_RNA) where: Base-Base interactions energy: -319.705 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.500 local terms energy: -142.050542 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -40.075 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -454.021237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.986284 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -153.499 Base-Backbone interact. energy: -1.156 local terms energy: -127.982439 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -564.029601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108755 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.113 local terms energy: -150.699778 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -556.494045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607777 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.123 local terms energy: -157.382779 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -525.348169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367082 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.434 local terms energy: -147.873332 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -529.796768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.894906 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.654 local terms energy: -144.871944 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -533.003496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.003496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051597 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.337 local terms energy: -156.103577 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -505.878153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037582 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.379 local terms energy: -134.183485 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -492.656269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.656269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753841 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -142.971 Base-Backbone interact. energy: 0.463 local terms energy: -141.860214 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -487.161491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.161491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486004 (E_RNA) where: Base-Base interactions energy: -354.568 where: short stacking energy: -138.917 Base-Backbone interact. energy: -1.071 local terms energy: -131.847705 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.910 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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -472.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.463110 (E_RNA) where: Base-Base interactions energy: -326.529 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.320 local terms energy: -145.614389 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -446.919435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.919435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.043395 (E_RNA) where: Base-Base interactions energy: -317.297 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.611 local terms energy: -130.135458 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -562.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025455 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.245 local terms energy: -166.035400 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -552.276003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318537 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.930 local terms energy: -156.437268 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -43.167 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -546.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691500 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.735 local terms energy: -158.817114 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -44.916 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -515.774398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.220040 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -164.881 Base-Backbone interact. energy: -1.180 local terms energy: -146.265309 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -527.733603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.733603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783529 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.324 local terms energy: -152.234186 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -40.483 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -520.772752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.772752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911345 (E_RNA) where: Base-Base interactions energy: -374.670 where: short stacking energy: -156.309 Base-Backbone interact. energy: -1.656 local terms energy: -144.584880 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -44.949 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -510.633795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.633795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.902622 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.534 local terms energy: -131.933268 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -482.182673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.182673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368284 (E_RNA) where: Base-Base interactions energy: -345.589 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.693 local terms energy: -136.086028 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -36.973 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: 472 Temperature: 1.300000 Total energy: -458.288980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734363 (E_RNA) where: Base-Base interactions energy: -344.319 where: short stacking energy: -135.000 Base-Backbone interact. energy: 4.871 local terms energy: -122.286390 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -459.047858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.047858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.189606 (E_RNA) where: Base-Base interactions energy: -328.718 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.395 local terms energy: -130.866712 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -39.205 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: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -557.870804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.870804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.908446 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.118 local terms energy: -157.577714 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -546.148950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.148950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432724 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -159.581 Base-Backbone interact. energy: -1.485 local terms energy: -148.986150 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -541.825075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.825075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186107 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.176 local terms energy: -156.909661 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -520.950088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.950088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061832 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.062 local terms energy: -154.477214 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -517.969353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.969353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199662 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.125 local terms energy: -137.668850 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -42.809 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -511.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868352 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.007 local terms energy: -153.026164 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -518.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.018578 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.267 local terms energy: -144.151523 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -506.374272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.374272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671896 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -157.356 Base-Backbone interact. energy: 0.860 local terms energy: -147.168810 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -455.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200696 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.294 local terms energy: -126.930790 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -39.439 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -487.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.361690 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.124 local terms energy: -136.562647 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -45.561 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -558.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956658 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -165.239 Base-Backbone interact. energy: -1.752 local terms energy: -159.105743 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -43.634 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -549.484617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554226 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.448 local terms energy: -147.160954 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -39.653 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -545.248864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.248864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.374529 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.505 local terms energy: -149.292272 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -43.114 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: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -520.524399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.925234 (E_RNA) where: Base-Base interactions energy: -363.393 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.219 local terms energy: -157.313288 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -45.866 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -515.878682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.878682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936828 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.035 local terms energy: -148.843702 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -502.517067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.517067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993211 (E_RNA) where: Base-Base interactions energy: -352.298 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.036 local terms energy: -150.658866 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -44.034 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -516.834532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.834532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111302 (E_RNA) where: Base-Base interactions energy: -365.115 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.857 local terms energy: -151.139150 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -41.412 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: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -497.472025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.472025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973287 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.140 local terms energy: -151.535895 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -496.061158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096783 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.019 local terms energy: -141.627223 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -42.232 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -441.472852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.472852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.992930 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -137.029 Base-Backbone interact. energy: 0.820 local terms energy: -117.824311 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -552.341351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498227 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.471 local terms energy: -153.548096 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.375 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -543.738700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.755574 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.895 local terms energy: -151.048397 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -549.537955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.589014 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.193 local terms energy: -157.239241 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -518.029484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.029484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554535 (E_RNA) where: Base-Base interactions energy: -363.106 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.389 local terms energy: -155.058707 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -503.332068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.332068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670188 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.282 local terms energy: -145.635320 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -41.495 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -504.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.879977 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.089 local terms energy: -144.668817 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -495.841177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.162114 (E_RNA) where: Base-Base interactions energy: -357.911 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.021 local terms energy: -138.229983 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -41.540 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: 475 Temperature: 1.250000 Total energy: -493.533626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.533626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.778602 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.170 local terms energy: -138.823325 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -476.083695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157467 (E_RNA) where: Base-Base interactions energy: -334.687 where: short stacking energy: -144.876 Base-Backbone interact. energy: 0.340 local terms energy: -141.810986 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -35.335 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -410.236891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.236891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696739 (E_RNA) where: Base-Base interactions energy: -298.513 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.173 local terms energy: -112.011449 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.983 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -550.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644132 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.359 local terms energy: -160.405577 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.512 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -550.223293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310226 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.233 local terms energy: -151.617012 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -38.644 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: 476 Temperature: 1.000000 Total energy: -545.293308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441780 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.211 local terms energy: -155.157129 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -529.797667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.051496 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.500 local terms energy: -153.511750 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -533.243786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.243786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422218 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.093 local terms energy: -154.193245 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -509.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547168 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.664 local terms energy: -153.529379 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -509.810114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.346614 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.125 local terms energy: -153.400704 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.530 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -482.369261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.369261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.452802 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.120 local terms energy: -145.117652 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -44.245 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -465.088844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288991 (E_RNA) where: Base-Base interactions energy: -328.063 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.684 local terms energy: -136.542250 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -42.131 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -427.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.444269 (E_RNA) where: Base-Base interactions energy: -301.674 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.391 local terms energy: -126.379639 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -556.490083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.490083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580693 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.263 local terms energy: -157.548971 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -43.461 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -555.547807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635142 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.681 local terms energy: -161.763057 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -42.468 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -531.653449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.653449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834005 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.472 local terms energy: -137.104599 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -509.387852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.387852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.532740 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -156.684 Base-Backbone interact. energy: -1.127 local terms energy: -148.352095 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -509.135031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.373204 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.030 local terms energy: -147.026027 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -42.945 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: 477 Temperature: 1.150000 Total energy: -507.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.357757 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.034 local terms energy: -141.136449 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -492.148932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.371409 (E_RNA) where: Base-Base interactions energy: -355.225 where: short stacking energy: -153.046 Base-Backbone interact. energy: 0.535 local terms energy: -137.681001 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -482.481063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.481063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981755 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -147.512 Base-Backbone interact. energy: -0.101 local terms energy: -125.508378 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -466.776116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.776116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.464989 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -140.934 Base-Backbone interact. energy: 1.627 local terms energy: -143.463505 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -41.536 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -452.985883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.985883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.067567 (E_RNA) where: Base-Base interactions energy: -323.582 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.220 local terms energy: -129.265011 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -36.162 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -555.004184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048409 (E_RNA) where: Base-Base interactions energy: -385.600 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.200 local terms energy: -169.248511 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -552.444050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542458 (E_RNA) where: Base-Base interactions energy: -393.951 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.150 local terms energy: -158.441212 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -529.732830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949936 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.325 local terms energy: -150.798429 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -44.760 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -525.519231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640826 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.004 local terms energy: -145.889676 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -46.275 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -512.753918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.753918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949607 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.259 local terms energy: -153.496103 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -510.660997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.986031 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.410 local terms energy: -147.460466 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -44.717 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -476.387177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461039 (E_RNA) where: Base-Base interactions energy: -342.989 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.759 local terms energy: -132.713053 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -36.895 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -497.467650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.467650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.623379 (E_RNA) where: Base-Base interactions energy: -360.269 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.006 local terms energy: -137.348016 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -41.907 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: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -468.828382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.828382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.054213 (E_RNA) where: Base-Base interactions energy: -337.391 where: short stacking energy: -143.481 Base-Backbone interact. energy: 2.000 local terms energy: -133.663342 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.896 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -461.472763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.472763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687185 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -143.033 Base-Backbone interact. energy: -0.008 local terms energy: -130.992640 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -36.053 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -555.788164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070308 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.699 local terms energy: -150.944794 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -551.292338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465643 (E_RNA) where: Base-Base interactions energy: -390.929 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.099 local terms energy: -160.437682 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -524.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122751 (E_RNA) where: Base-Base interactions energy: -369.375 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.939 local terms energy: -154.807805 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -526.506606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789374 (E_RNA) where: Base-Base interactions energy: -376.273 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.201 local terms energy: -150.314995 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.180 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -520.540369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.540369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682975 (E_RNA) where: Base-Base interactions energy: -364.706 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.881 local terms energy: -155.095285 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.169 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -509.047237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.335093 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.238 local terms energy: -148.558052 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -492.307091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.307091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858364 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.212 local terms energy: -145.908091 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -495.208800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.208800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456176 (E_RNA) where: Base-Base interactions energy: -362.780 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.269 local terms energy: -132.407593 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -426.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.468823 (E_RNA) where: Base-Base interactions energy: -307.643 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.192 local terms energy: -120.633224 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -464.349618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.349618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.495107 (E_RNA) where: Base-Base interactions energy: -328.384 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.016 local terms energy: -136.094923 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -560.166150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262896 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.344 local terms energy: -143.932596 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -545.011025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294266 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.499 local terms energy: -152.247458 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -542.326913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404950 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.059 local terms energy: -158.217880 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -526.371587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.371587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.031756 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.681 local terms energy: -154.274856 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -517.912745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.912745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.001930 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.153 local terms energy: -155.679902 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -41.207 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -517.179587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.179587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.377687 (E_RNA) where: Base-Base interactions energy: -357.883 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.526 local terms energy: -158.968837 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -496.905813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.905813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.275775 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -154.766 Base-Backbone interact. energy: 0.382 local terms energy: -151.904294 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -44.202 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -472.706519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118386 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -150.398 Base-Backbone interact. energy: 0.892 local terms energy: -118.058820 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -452.901910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.901910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.603601 (E_RNA) where: Base-Base interactions energy: -334.709 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.653 local terms energy: -119.241933 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.567 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: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -428.090780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.405043 (E_RNA) where: Base-Base interactions energy: -299.522 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.252 local terms energy: -130.630944 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -555.990164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058831 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.380 local terms energy: -157.832487 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -550.472572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784877 (E_RNA) where: Base-Base interactions energy: -385.401 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.013 local terms energy: -165.370333 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -46.340 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -534.519534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.519534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.954562 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.428 local terms energy: -144.862933 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.509 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -522.734834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.734834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.204947 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.338 local terms energy: -140.947289 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -43.116 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -505.247702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865752 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.013 local terms energy: -133.821869 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -505.192161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.503249 (E_RNA) where: Base-Base interactions energy: -356.872 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.021 local terms energy: -148.610989 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -497.390784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.390784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833546 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.885 local terms energy: -140.343748 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -41.243 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -447.663603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.663603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.879206 (E_RNA) where: Base-Base interactions energy: -335.238 where: short stacking energy: -147.834 Base-Backbone interact. energy: 2.072 local terms energy: -114.712627 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -472.900093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.900093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790779 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.088 local terms energy: -133.452640 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -428.567518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.567518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.489675 (E_RNA) where: Base-Base interactions energy: -303.918 where: short stacking energy: -123.150 Base-Backbone interact. energy: -1.185 local terms energy: -124.386809 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -553.252459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.281828 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.067 local terms energy: -163.646957 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -43.790 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -551.172909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187162 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.147 local terms energy: -158.647380 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -536.039671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715114 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.700 local terms energy: -155.389974 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -42.180 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -535.587127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.828699 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.064 local terms energy: -156.255788 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -508.895849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.601060 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.135 local terms energy: -159.554273 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -44.487 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -462.741569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.741569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.588022 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.623 local terms energy: -143.660451 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.963 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: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -516.022870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.022870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.414950 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -148.070 Base-Backbone interact. energy: 1.879 local terms energy: -151.204573 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -495.790840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.790840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.905048 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.105 local terms energy: -151.046181 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -42.492 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -460.626306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.626306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839837 (E_RNA) where: Base-Base interactions energy: -326.681 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.531 local terms energy: -133.627732 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -432.676600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.676600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.624053 (E_RNA) where: Base-Base interactions energy: -308.985 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.771 local terms energy: -124.868087 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -563.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111379 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -180.400 Base-Backbone interact. energy: -0.109 local terms energy: -166.580958 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -552.378909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405344 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.815 local terms energy: -151.422627 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -540.694690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013682 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.530 local terms energy: -165.207402 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -533.483904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054882 (E_RNA) where: Base-Base interactions energy: -380.530 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.830 local terms energy: -152.694714 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -530.998775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.998775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092312 (E_RNA) where: Base-Base interactions energy: -379.371 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.346 local terms energy: -151.375433 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -514.393817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.634710 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -143.870 Base-Backbone interact. energy: -1.527 local terms energy: -145.617556 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.933 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: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -457.086377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.226931 (E_RNA) where: Base-Base interactions energy: -338.155 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.552 local terms energy: -118.519808 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -36.370 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -481.858870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.858870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894626 (E_RNA) where: Base-Base interactions energy: -335.904 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.434 local terms energy: -145.556627 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -38.477 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -457.051998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.385668 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.306 local terms energy: -123.965329 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -420.491167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.491167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.994020 (E_RNA) where: Base-Base interactions energy: -304.634 where: short stacking energy: -127.780 Base-Backbone interact. energy: 2.350 local terms energy: -120.710290 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -559.991990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025121 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.946 local terms energy: -159.479259 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -544.572163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814110 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.448 local terms energy: -163.725894 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -528.904512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.232560 (E_RNA) where: Base-Base interactions energy: -371.376 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.730 local terms energy: -157.127376 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -529.897551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.897551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.117189 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.556 local terms energy: -156.390260 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -525.341436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911584 (E_RNA) where: Base-Base interactions energy: -373.786 where: short stacking energy: -154.996 Base-Backbone interact. energy: -1.859 local terms energy: -150.267356 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -519.297296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.297296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362257 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.402 local terms energy: -138.427021 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -492.631095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.866665 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.423 local terms energy: -132.284418 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -38.284 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -455.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.431944 (E_RNA) where: Base-Base interactions energy: -325.433 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.076 local terms energy: -129.923177 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -404.240304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.240304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.589611 (E_RNA) where: Base-Base interactions energy: -295.780 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.151 local terms energy: -108.657988 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -420.457697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.457697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.906740 (E_RNA) where: Base-Base interactions energy: -314.159 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.591 local terms energy: -107.155811 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -569.594027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763994 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.623 local terms energy: -165.884435 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -549.806824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269401 (E_RNA) where: Base-Base interactions energy: -391.504 where: short stacking energy: -181.092 Base-Backbone interact. energy: -0.599 local terms energy: -158.166534 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -530.674438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.674438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725670 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.785 local terms energy: -154.860915 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -543.086032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401033 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -158.322 Base-Backbone interact. energy: -1.099 local terms energy: -158.317629 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -516.647969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.647969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.978653 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.885 local terms energy: -148.963057 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -44.001 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: 485 Temperature: 1.150000 Total energy: -509.861971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.861971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.033468 (E_RNA) where: Base-Base interactions energy: -365.471 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.843 local terms energy: -143.719644 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -508.040114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.040114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.338175 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.104 local terms energy: -145.918049 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -441.914588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.465028 (E_RNA) where: Base-Base interactions energy: -313.416 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.109 local terms energy: -129.940183 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -431.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.226035 (E_RNA) where: Base-Base interactions energy: -315.963 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.327 local terms energy: -115.936450 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -28.847 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -417.494693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.494693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.288282 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -128.746 Base-Backbone interact. energy: -1.047 local terms energy: -110.813782 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -29.483 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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -560.560757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703238 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.205 local terms energy: -163.394823 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -540.008256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.008256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.218889 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -172.016 Base-Backbone interact. energy: 0.052 local terms energy: -146.953392 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -538.242151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454585 (E_RNA) where: Base-Base interactions energy: -382.276 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.569 local terms energy: -155.609276 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -43.676 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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -532.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459376 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.015 local terms energy: -158.418431 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -529.654721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.654721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871942 (E_RNA) where: Base-Base interactions energy: -397.608 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.316 local terms energy: -131.948583 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -489.813626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.813626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963593 (E_RNA) where: Base-Base interactions energy: -347.643 where: short stacking energy: -153.962 Base-Backbone interact. energy: 0.162 local terms energy: -142.482876 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -495.141803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.141803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380307 (E_RNA) where: Base-Base interactions energy: -351.776 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.098 local terms energy: -143.506664 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -42.121 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -435.945181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.945181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.939807 (E_RNA) where: Base-Base interactions energy: -310.461 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.259 local terms energy: -126.219417 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -427.679804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.679804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.978584 (E_RNA) where: Base-Base interactions energy: -314.040 where: short stacking energy: -127.941 Base-Backbone interact. energy: 0.260 local terms energy: -114.198184 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.786 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -452.224326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508470 (E_RNA) where: Base-Base interactions energy: -329.212 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.044 local terms energy: -123.252020 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.854 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -555.358566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724428 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.125 local terms energy: -166.261333 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -549.158258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265151 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -160.691 Base-Backbone interact. energy: -2.500 local terms energy: -148.944548 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -536.588579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.744323 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.467 local terms energy: -149.198252 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -535.483486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.509758 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.779 local terms energy: -150.592345 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -511.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.147501 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.086 local terms energy: -148.805989 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -519.022167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.022167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.103347 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.468 local terms energy: -141.820788 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -45.708 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -485.669333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.669333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.921373 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.626 local terms energy: -143.628574 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -449.308950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.308950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.743996 (E_RNA) where: Base-Base interactions energy: -319.632 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.012 local terms energy: -131.099997 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -414.799775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.799775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.141781 (E_RNA) where: Base-Base interactions energy: -293.746 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.790 local terms energy: -121.605891 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -450.391633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.391633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.552582 (E_RNA) where: Base-Base interactions energy: -336.437 where: short stacking energy: -129.148 Base-Backbone interact. energy: -0.466 local terms energy: -113.649856 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -33.992 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: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -557.691918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869012 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -164.780 Base-Backbone interact. energy: 0.738 local terms energy: -161.483591 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -548.691418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829703 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.296 local terms energy: -155.539149 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -537.783891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.842895 (E_RNA) where: Base-Base interactions energy: -390.412 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.422 local terms energy: -147.008927 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -39.168 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -523.055352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.055352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509026 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.009 local terms energy: -152.964490 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -503.417182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.635489 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.005 local terms energy: -148.255978 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -509.885990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174897 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.385 local terms energy: -150.289833 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -474.402094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.819538 (E_RNA) where: Base-Base interactions energy: -344.193 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.232 local terms energy: -130.395282 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -490.625583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804917 (E_RNA) where: Base-Base interactions energy: -347.731 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.819 local terms energy: -142.254862 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -437.391478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.391478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.922553 (E_RNA) where: Base-Base interactions energy: -307.249 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.691 local terms energy: -129.982560 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -423.126416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.126416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.637785 (E_RNA) where: Base-Base interactions energy: -306.838 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.323 local terms energy: -116.476959 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -549.948374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117726 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.664 local terms energy: -153.202656 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -43.742 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -545.077956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.077956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338439 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.854 local terms energy: -147.070055 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -542.792150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.792150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987316 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.328 local terms energy: -158.868865 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -41.204 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -525.104358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433573 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.029 local terms energy: -155.121188 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -523.620062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785692 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.648 local terms energy: -138.209971 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -39.726 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -510.861960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.861960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.003001 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.579 local terms energy: -135.287711 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -40.299 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -503.658780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.658780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.754336 (E_RNA) where: Base-Base interactions energy: -359.771 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.337 local terms energy: -143.646407 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -445.941338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.941338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.694061 (E_RNA) where: Base-Base interactions energy: -342.545 where: short stacking energy: -122.623 Base-Backbone interact. energy: 4.208 local terms energy: -109.357195 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -472.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.536542 (E_RNA) where: Base-Base interactions energy: -347.631 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.026 local terms energy: -124.879777 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -38.763 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -430.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.974125 (E_RNA) where: Base-Base interactions energy: -302.459 where: short stacking energy: -123.175 Base-Backbone interact. energy: -1.020 local terms energy: -127.494462 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -557.554933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663635 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.911 local terms energy: -158.838648 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -44.633 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: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -545.779129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.779129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835817 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -163.136 Base-Backbone interact. energy: 0.060 local terms energy: -143.791070 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -538.260942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400258 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.517 local terms energy: -147.584368 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -532.350368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399075 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.102 local terms energy: -154.278669 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -45.650 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -513.531201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.793553 (E_RNA) where: Base-Base interactions energy: -369.419 where: short stacking energy: -145.628 Base-Backbone interact. energy: 0.555 local terms energy: -144.929323 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.780 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -511.599662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.599662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808581 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.642 local terms energy: -145.615849 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -512.719869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.719869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.750246 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.384 local terms energy: -135.626021 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -43.106 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -461.755172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.755172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.099850 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.587 local terms energy: -121.454117 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -425.975606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.912371 (E_RNA) where: Base-Base interactions energy: -317.617 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.111 local terms energy: -109.184650 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -419.468222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.468222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418386 (E_RNA) where: Base-Base interactions energy: -306.301 where: short stacking energy: -131.019 Base-Backbone interact. energy: 2.709 local terms energy: -121.826320 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 5.950 (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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -562.546189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607226 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.055 local terms energy: -162.090089 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -549.571594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811879 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -164.899 Base-Backbone interact. energy: -1.703 local terms energy: -153.438824 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -554.151619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.339672 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -157.837 Base-Backbone interact. energy: -1.344 local terms energy: -153.124653 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -40.819 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -530.652518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995707 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.486 local terms energy: -150.305335 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -512.235863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.235863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.474988 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.372 local terms energy: -146.791500 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -493.384134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.424277 (E_RNA) where: Base-Base interactions energy: -343.150 where: short stacking energy: -145.024 Base-Backbone interact. energy: 0.312 local terms energy: -150.586362 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -483.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.200775 (E_RNA) where: Base-Base interactions energy: -349.013 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.067 local terms energy: -134.120323 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -471.723402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.723402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362302 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.810 local terms energy: -134.391194 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -36.180 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -438.203696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.203696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.641492 (E_RNA) where: Base-Base interactions energy: -315.079 where: short stacking energy: -137.106 Base-Backbone interact. energy: 0.003 local terms energy: -123.565145 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -434.874889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.874889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.508051 (E_RNA) where: Base-Base interactions energy: -303.283 where: short stacking energy: -119.567 Base-Backbone interact. energy: -1.091 local terms energy: -131.133978 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -550.161176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199324 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.024 local terms energy: -158.205535 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -543.809408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004400 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -162.282 Base-Backbone interact. energy: 1.059 local terms energy: -148.527231 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -40.421 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: 492 Temperature: 1.000000 Total energy: -539.789794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.934027 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -157.314 Base-Backbone interact. energy: -1.782 local terms energy: -148.574351 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -527.991389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.036477 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.162 local terms energy: -145.392181 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.092 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: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -513.574951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.337296 (E_RNA) where: Base-Base interactions energy: -352.139 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.013 local terms energy: -162.186119 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -490.990757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.380019 (E_RNA) where: Base-Base interactions energy: -345.420 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.266 local terms energy: -145.694576 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -490.405265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.669649 (E_RNA) where: Base-Base interactions energy: -341.389 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.731 local terms energy: -148.549519 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -486.078450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.078450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.468466 (E_RNA) where: Base-Base interactions energy: -348.700 where: short stacking energy: -141.343 Base-Backbone interact. energy: 2.890 local terms energy: -140.658143 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -461.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.577612 (E_RNA) where: Base-Base interactions energy: -322.120 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.073 local terms energy: -140.384739 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -460.287536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.287536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.425501 (E_RNA) where: Base-Base interactions energy: -328.104 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.109 local terms energy: -132.212606 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.296 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -557.435615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647189 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -161.637 Base-Backbone interact. energy: 0.187 local terms energy: -161.093564 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -546.547478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.925340 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.441 local terms energy: -155.751524 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -536.906342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.906342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129042 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.787 local terms energy: -149.773697 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -37.346 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -528.308645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610412 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.007 local terms energy: -162.391941 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.647 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -519.800373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.800373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918454 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.296 local terms energy: -139.138559 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -500.256457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816889 (E_RNA) where: Base-Base interactions energy: -354.587 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.036 local terms energy: -146.194352 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -41.616 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -489.873559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954706 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.308 local terms energy: -141.805519 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -46.083 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -497.139230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.507750 (E_RNA) where: Base-Base interactions energy: -351.954 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.076 local terms energy: -145.477841 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -477.485636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.683207 (E_RNA) where: Base-Base interactions energy: -346.835 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.567 local terms energy: -130.280994 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -461.531935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.531935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.930395 (E_RNA) where: Base-Base interactions energy: -329.966 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.506 local terms energy: -131.457670 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -559.371976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427689 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.735 local terms energy: -155.571595 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -38.809 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -545.606340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909363 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.622 local terms energy: -163.411727 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -537.182189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.279084 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -168.143 Base-Backbone interact. energy: 0.571 local terms energy: -154.046256 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -529.112142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352081 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.653 local terms energy: -148.107869 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -521.660446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.660446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812243 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.102 local terms energy: -139.405842 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -38.439 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: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -511.771127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.771127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866138 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.194 local terms energy: -149.112309 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.293 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -493.521697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.521697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761462 (E_RNA) where: Base-Base interactions energy: -349.576 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.829 local terms energy: -143.355830 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -472.069172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.069172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.254764 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -132.728 Base-Backbone interact. energy: -0.362 local terms energy: -145.657135 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.240 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -465.307337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.238589 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.320 local terms energy: -124.772168 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -467.962005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.962005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.303532 (E_RNA) where: Base-Base interactions energy: -332.940 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.919 local terms energy: -134.444816 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -561.616832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885423 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.125 local terms energy: -158.316222 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.414 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -538.613481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.613481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019660 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -155.114 Base-Backbone interact. energy: -1.144 local terms energy: -154.384224 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -45.076 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -535.466365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701279 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.069 local terms energy: -152.685920 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -527.054794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196126 (E_RNA) where: Base-Base interactions energy: -382.410 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.173 local terms energy: -144.612919 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -508.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640623 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -148.890 Base-Backbone interact. energy: 2.595 local terms energy: -145.147962 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.874 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -506.014362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.014362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240777 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -145.690 Base-Backbone interact. energy: 1.664 local terms energy: -147.190072 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -37.105 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: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -485.318130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.318130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500386 (E_RNA) where: Base-Base interactions energy: -347.151 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.193 local terms energy: -138.156411 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -472.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.059911 (E_RNA) where: Base-Base interactions energy: -344.796 where: short stacking energy: -138.488 Base-Backbone interact. energy: 0.541 local terms energy: -130.804546 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -445.743443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.743443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198066 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.754 local terms energy: -129.139387 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.233 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -458.288757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213484 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -145.057 Base-Backbone interact. energy: 0.342 local terms energy: -121.636966 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -43.306 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -558.951817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180207 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.112 local terms energy: -159.636133 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -40.451 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: 496 Temperature: 0.950000 Total energy: -545.858433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278009 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.281 local terms energy: -164.831101 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -520.970711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.970711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.105838 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.791 local terms energy: -143.393494 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -39.636 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -533.932663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327913 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.989 local terms energy: -149.200003 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -528.713319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.713319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.863093 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.450 local terms energy: -142.529160 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -505.475885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.669933 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.576 local terms energy: -139.034509 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -514.142026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.142026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.412136 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -148.956 Base-Backbone interact. energy: 0.060 local terms energy: -143.222572 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -480.565926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.565926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.151174 (E_RNA) where: Base-Base interactions energy: -339.335 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.320 local terms energy: -141.496160 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -40.046 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -462.781370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507884 (E_RNA) where: Base-Base interactions energy: -320.950 where: short stacking energy: -138.656 Base-Backbone interact. energy: 0.333 local terms energy: -142.890812 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -441.947085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.947085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.653549 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.065 local terms energy: -125.462212 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.942 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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -562.162338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187452 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.484 local terms energy: -158.084053 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -41.448 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -545.603757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774154 (E_RNA) where: Base-Base interactions energy: -391.452 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.290 local terms energy: -154.032020 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -528.553427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.553427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396375 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.528 local terms energy: -152.306293 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -519.050669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407380 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.174 local terms energy: -140.039090 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.846 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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -523.633694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.633694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926477 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.156 local terms energy: -151.462461 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.174 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -489.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782947 (E_RNA) where: Base-Base interactions energy: -360.232 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.438 local terms energy: -129.112634 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -473.226188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.758523 (E_RNA) where: Base-Base interactions energy: -325.084 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.192 local terms energy: -148.482479 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.206 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -477.014928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.014928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265550 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.447 local terms energy: -134.989632 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -471.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.771874 (E_RNA) where: Base-Base interactions energy: -343.874 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.102 local terms energy: -128.796487 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -442.574790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.574790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.927585 (E_RNA) where: Base-Base interactions energy: -314.317 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.047 local terms energy: -129.563550 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -553.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.802225 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.969 local terms energy: -156.636979 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -540.506247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.756717 (E_RNA) where: Base-Base interactions energy: -392.571 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.797 local terms energy: -147.388778 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -42.540 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -545.184899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203246 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.335 local terms energy: -156.174938 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -526.037236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.037236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.400872 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.574 local terms energy: -145.958465 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -520.122954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.122954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.469596 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.336 local terms energy: -151.148522 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -494.185722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.185722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.446042 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.025 local terms energy: -146.905487 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -43.152 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: 498 Temperature: 1.200000 Total energy: -471.583971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.583971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237858 (E_RNA) where: Base-Base interactions energy: -339.486 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.393 local terms energy: -132.358791 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -482.067791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.067791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.853854 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -145.643 Base-Backbone interact. energy: 0.922 local terms energy: -149.525072 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -478.443757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.443757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.518600 (E_RNA) where: Base-Base interactions energy: -341.606 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.532 local terms energy: -136.380984 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -461.288461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.924182 (E_RNA) where: Base-Base interactions energy: -334.621 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.119 local terms energy: -127.184114 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.929 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) out arg RESULTS//1/Atousa-58cab299_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -556.957192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296024 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.135 local terms energy: -159.171586 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -541.487872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.487872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.554417 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -170.299 Base-Backbone interact. energy: 0.304 local terms energy: -155.004299 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -45.197 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: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -543.264463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749139 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.119 local terms energy: -166.435728 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -529.692375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094723 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.532 local terms energy: -152.189616 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -40.286 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -522.846900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.846900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.070823 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.553 local terms energy: -138.440125 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -37.583 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -497.660386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.660386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164526 (E_RNA) where: Base-Base interactions energy: -349.767 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.265 local terms energy: -148.132551 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -495.900263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130465 (E_RNA) where: Base-Base interactions energy: -347.702 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.388 local terms energy: -148.040256 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -36.925 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -488.763273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.005925 (E_RNA) where: Base-Base interactions energy: -345.383 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.055 local terms energy: -143.567892 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -476.370568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.370568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551791 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -149.042 Base-Backbone interact. energy: 0.583 local terms energy: -145.257095 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -442.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.424075 (E_RNA) where: Base-Base interactions energy: -335.441 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.811 local terms energy: -109.171810 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -555.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569149 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.160 local terms energy: -160.251616 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -541.457657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.832933 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -166.703 Base-Backbone interact. energy: -1.318 local terms energy: -143.991541 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -547.911641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067081 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.143 local terms energy: -156.071900 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.703 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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -524.490255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.490255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839667 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.391 local terms energy: -152.190413 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -43.207 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -515.572877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683961 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.216 local terms energy: -143.100292 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -44.723 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: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -505.881690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.881690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975725 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.224 local terms energy: -156.144504 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -489.115691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.653349 (E_RNA) where: Base-Base interactions energy: -343.006 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.004 local terms energy: -146.643235 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -481.933659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.933659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226847 (E_RNA) where: Base-Base interactions energy: -349.728 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.027 local terms energy: -132.472563 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -455.991591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.991591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.315798 (E_RNA) where: Base-Base interactions energy: -342.647 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.765 local terms energy: -112.903484 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -453.308394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.308394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.938386 (E_RNA) where: Base-Base interactions energy: -330.534 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.421 local terms energy: -122.983775 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -34.860 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)